(E)-N-(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)-2-cyano-3-(3-nitrophenyl)prop-2-enamide

Formula:C23H20N5O3S Mutagenic:none Tumorigenic:none Reproductive Effective:none (E)-N-(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)-2-cyano-3-(3-nitrophenyl)prop-2-enamide is a drug-like molecule.

MolName	(E)-N-(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)-2-cyano-3-(3-nitrophenyl)prop-2-enamide
MolecularFormula	C23H20N5O3S
Smiles	N#C/C(/C(Nc1nc(CC[NH+](Cc2ccccc2)C2)c2s1)=O)=C\c1cc([N+]([O-])=O)ccc1
InChI	InChI=1S/C23H19N5O3S/c24-13-18(11-17-7-4-8-19(12-17)28(30)31)22(29)26-23-25-20-9-10-27(15-21(20)32-23)14-16-5-2-1-3-6-16/h1-8,11-12H,9-10,14-15H2,(H,25,26,29)/p+1
InChIK	NPPIZXFUOIZCBZ-UHFFFAOYSA-O
TotalMolweight	446.51
Molweight	446.51
MonoisotopicMass	446.128685
CLogP	2.1701
CLogS	-5.283
H Acceptors	8
H Donors	2
TotalSurfaceArea	352.66
Relative PSA	0.3329
PolarSurfaceArea	144.28
Druglikeness	-5.3017
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	twice activated DB; aromatic nitro; limit! thiazol-2-ylamine
Shape Index	0.59375
Fragments	1
Non HAtoms	32
NonCHAtoms	9
Electronegative Atoms	9
StereoCenters	1
Rotatable Bond	6
Rings Closures	4
Small Rings	4
Aromatic Rings	3
Aromatic Atoms	17
Sp3Atoms	6
Symmetricatoms	2
Amides	1
Amines	1
AlkylAmines	1
Aromatic Nitrogens	1
BasicNitrogens	1
AcidicOxygens	1
StereoCon	racemate

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1 - (E)-N-(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)-2-cyano-3-(3-nitrophenyl)prop-2-enamide | 2 - (E)-N-(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)-2-cyano-3-(3-nitrophenyl)prop-2-enamide

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