[3-[[(3aR,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-4-chlorophenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone

Formula:C21H22N5O3ClS2 Mutagenic:none Tumorigenic:none Reproductive Effective:none [3-[[(3aR,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-4-chlorophenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone is a drug-like molecule.

MolName	[3-[[(3aR,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-4-chlorophenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
MolecularFormula	C21H22N5O3ClS2
Smiles	O=C(c(cc1)cc(NC2=N[C@H](CS(C3)(=O)=O)[C@@H]3S2)c1Cl)N(CC1)CCN1c1ncccc1
InChI	InChI=1S/C21H22ClN5O3S2/c22-15-5-4-14(11-16(15)24-21-25-17-12-32(29,30)13-18(17)31-21)20(28)27-9-7-26(8-10-27)19-3-1-2-6-23-19/h1-6,11,17-18H,7-10,12-13H2,(H,24,25)/t17-,18-/m0/s1
InChIK	APGYWENGIMQFNZ-ROUUACIJSA-N
TotalMolweight	492.023
Molweight	492.023
MonoisotopicMass	491.085257
CLogP	1.942
CLogS	-4.593
H Acceptors	8
H Donors	1
TotalSurfaceArea	333.11
Relative PSA	0.30065
PolarSurfaceArea	128.65
Druglikeness	7.2704
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions
Shape Index	0.59375
Fragments	1
Non HAtoms	32
NonCHAtoms	11
Electronegative Atoms	11
StereoCenters	2
Rotatable Bond	3
Rings Closures	5
Small Rings	5
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	10
Symmetricatoms	3
Amides	1
Aromatic Nitrogens	1
BasicNitrogens	2
StereoCon	this enantiomer

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1 - [3-[[(3aR,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-4-chlorophenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone | 2 - [3-[[(3aR,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-4-chlorophenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone

Request More Details | [3-[[(3aR,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-4-chlorophenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone

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