(E)-2-(1,3-benzothiazol-2-yl)-3-[4-oxo-2-(4-phenylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile

Formula:C28H22N6OS Mutagenic:none Tumorigenic:none Reproductive Effective:none (E)-2-(1,3-benzothiazol-2-yl)-3-[4-oxo-2-(4-phenylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile is a drug-like molecule.

MolName	(E)-2-(1,3-benzothiazol-2-yl)-3-[4-oxo-2-(4-phenylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
MolecularFormula	C28H22N6OS
Smiles	N#C/C(/c1nc(cccc2)c2s1)=C\C1=C(N(CC2)CCN2c2ccccc2)N=C(C=CC=C2)N2C1=O
InChI	InChI=1S/C28H22N6OS/c29-19-20(27-30-23-10-4-5-11-24(23)36-27)18-22-26(31-25-12-6-7-13-34(25)28(22)35)33-16-14-32(15-17-33)21-8-2-1-3-9-21/h1-13,18H,14-17H2
InChIK	HDCUKAJODJOPJY-UHFFFAOYSA-N
TotalMolweight	490.59
Molweight	490.59
MonoisotopicMass	490.157579
CLogP	3.0476
CLogS	-5.259
H Acceptors	7
TotalSurfaceArea	370.82
Relative PSA	0.21598
PolarSurfaceArea	104.07
Druglikeness	3.0001
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	polar activated DB
Shape Index	0.47222
Fragments	1
Non HAtoms	36
NonCHAtoms	8
Electronegative Atoms	8
Rotatable Bond	4
Rings Closures	6
Small Rings	6
Aromatic Rings	3
Aromatic Atoms	15
Sp3Atoms	4
Symmetricatoms	4
Amides	1
Amines	1
Aromatic Amines	1
Aromatic Nitrogens	1
BasicNitrogens	1
StereoCon

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1 - (E)-2-(1,3-benzothiazol-2-yl)-3-[4-oxo-2-(4-phenylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile | 2 - (E)-2-(1,3-benzothiazol-2-yl)-3-[4-oxo-2-(4-phenylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile

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