(E)-N-(1,3-benzodioxol-5-yl)-4-[4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-4-oxobut-2-enamide

Formula:C25H22N3O4BrS Mutagenic:none Tumorigenic:none Reproductive Effective:none (E)-N-(1,3-benzodioxol-5-yl)-4-[4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-4-oxobut-2-enamide is not a drug-like molecule.

MolName	(E)-N-(1,3-benzodioxol-5-yl)-4-[4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-4-oxobut-2-enamide
MolecularFormula	C25H22N3O4BrS
Smiles	O=C(/C=C/C(N(CC1)CCC1c1nc(-c2cccc(Br)c2)cs1)=O)Nc(cc1)cc2c1OCO2
InChI	InChI=1S/C25H22BrN3O4S/c26-18-3-1-2-17(12-18)20-14-34-25(28-20)16-8-10-29(11-9-16)24(31)7-6-23(30)27-19-4-5-21-22(13-19)33-15-32-21/h1-7,12-14,16H,8-11,15H2,(H,27,30)
InChIK	SQNPOGKFQSAEIK-UHFFFAOYSA-N
TotalMolweight	540.437
Molweight	540.437
MonoisotopicMass	539.051438
CLogP	5.2581
CLogS	-5.917
H Acceptors	7
H Donors	1
TotalSurfaceArea	364.17
Relative PSA	0.25378
PolarSurfaceArea	109
Druglikeness	3.0981
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions
Shape Index	0.61765
Fragments	1
Non HAtoms	34
NonCHAtoms	9
Electronegative Atoms	9
Rotatable Bond	5
Rings Closures	5
Small Rings	5
Aromatic Rings	3
Aromatic Atoms	17
Sp3Atoms	8
Symmetricatoms	2
Amides	2
Aromatic Nitrogens	1
StereoCon

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1 - (E)-N-(1,3-benzodioxol-5-yl)-4-[4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-4-oxobut-2-enamide | 2 - (E)-N-(1,3-benzodioxol-5-yl)-4-[4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-4-oxobut-2-enamide

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