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C29H21N4O3ClS | Cheminformatics
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(E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]prop-2-enamide

Molecular Formula : C29H21N4O3ClS | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |
(E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]prop-2-enamide is not a drug-like molecule.

MolName : (E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]prop-2-enamide

MolecularFormula : C29H21N4O3ClS

Smiles : O=C(/C=C/c1cn(-c2ccccc2)nc1-c(cc1)ccc1Cl)Nc1nc(-c(cc2)cc3c2OCCO3)cs1

InChI : InChI=1S/C29H21ClN4O3S/c30-22-10-6-19(7-11-22)28-21(17-34(33-28)23-4-2-1-3-5-23)9-13-27(35)32-29-31-24(18-38-29)20-8-12-25-26(16-20)37-15-14-36-25/h1-13,16-18H,14-15H2,(H,31,32,35)

InChIK : AUKFXVIJZORRQD-UHFFFAOYSA-N

TotalMolweight : 541.03

Molweight : 541.03

MonoisotopicMass : 540.102288

CLogP : 6.0156

CLogS : -7.44

H Acceptors : 7

H Donors : 1

TotalSurfaceArea : 400.11

Relative PSA : 0.23411

PolarSurfaceArea : 106.51

Druglikeness : -3.4299

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : limit! thiazol-2-ylamine

Shape Index : 0.52632

Fragments : 1

Non HAtoms : 38

NonCHAtoms : 9

Electronegative Atoms : 9

Rotatable Bond : 6

Rings Closures : 6

Small Rings : 6

Aromatic Rings : 5

Aromatic Atoms : 28

Sp3Atoms : 4

Symmetricatoms : 4

Amides : 1

Aromatic Nitrogens : 3

StereoCon :

Click to Load Molecule:
1 - (E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]prop-2-enamide
2 - (E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]prop-2-enamide
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Request More Details | (E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]prop-2-enamide


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