(E)-3-[2-(azepan-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(1,3-benzothiazol-2-yl)prop-2-enenitrile

Formula:C24H21N5OS Mutagenic:none Tumorigenic:none Reproductive Effective:none (E)-3-[2-(azepan-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(1,3-benzothiazol-2-yl)prop-2-enenitrile is a drug-like molecule.

MolName	(E)-3-[2-(azepan-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(1,3-benzothiazol-2-yl)prop-2-enenitrile
MolecularFormula	C24H21N5OS
Smiles	N#C/C(/c1nc(cccc2)c2s1)=C\C1=C(N2CCCCCC2)N=C(C=CC=C2)N2C1=O
InChI	InChI=1S/C24H21N5OS/c25-16-17(23-26-19-9-3-4-10-20(19)31-23)15-18-22(28-12-6-1-2-7-13-28)27-21-11-5-8-14-29(21)24(18)30/h3-5,8-11,14-15H,1-2,6-7,12-13H2
InChIK	FZSWAOBSLFBBMX-UHFFFAOYSA-N
TotalMolweight	427.531
Molweight	427.531
MonoisotopicMass	427.14668
CLogP	2.949
CLogS	-5.071
H Acceptors	6
TotalSurfaceArea	328.28
Relative PSA	0.23315
PolarSurfaceArea	100.83
Druglikeness	-3.0491
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	polar activated DB
Shape Index	0.41935
Fragments	1
Non HAtoms	31
NonCHAtoms	7
Electronegative Atoms	7
Rotatable Bond	3
Rings Closures	5
Small Rings	5
Aromatic Rings	2
Aromatic Atoms	9
Sp3Atoms	6
Symmetricatoms	3
Amides	1
Aromatic Nitrogens	1
BasicNitrogens	1
StereoCon

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1 - (E)-3-[2-(azepan-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(1,3-benzothiazol-2-yl)prop-2-enenitrile | 2 - (E)-3-[2-(azepan-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(1,3-benzothiazol-2-yl)prop-2-enenitrile

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