1-[3-[(E)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]-3-oxoprop-1-enyl]-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxamide

Formula:C22H24N6O5S Mutagenic:none Tumorigenic:none Reproductive Effective:none 1-[3-[(E)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]-3-oxoprop-1-enyl]-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxamide is not a drug-like molecule.

MolName	1-[3-[(E)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]-3-oxoprop-1-enyl]-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxamide
MolecularFormula	C22H24N6O5S
Smiles	NC(C(CC1)CCN1C(N=C1N2C=CC=C1)=C(/C=C(/C(NC(CC1)CS1(=O)=O)=O)\C#N)C2=O)=O
InChI	InChI=1S/C22H24N6O5S/c23-12-15(21(30)25-16-6-10-34(32,33)13-16)11-17-20(27-8-4-14(5-9-27)19(24)29)26-18-3-1-2-7-28(18)22(17)31/h1-3,7,11,14,16H,4-6,8-10,13H2,(H2,24,29)(H,25,30)/t16-/m1/s1
InChIK	NDTQGCKQCQJXLZ-MRXNPFEDSA-N
TotalMolweight	484.536
Molweight	484.536
MonoisotopicMass	484.152889
CLogP	-1.4943
CLogS	-3.426
H Acceptors	11
H Donors	2
TotalSurfaceArea	348.54
Relative PSA	0.36323
PolarSurfaceArea	174.41
Druglikeness	1.5449
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	polar activated DB; twice activated DB
Shape Index	0.47059
Fragments	1
Non HAtoms	34
NonCHAtoms	12
Electronegative Atoms	12
StereoCenters	1
Rotatable Bond	5
Rings Closures	4
Small Rings	4
Sp3Atoms	10
Symmetricatoms	3
Amides	3
BasicNitrogens	1
StereoCon	racemate

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1 - 1-[3-[(E)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]-3-oxoprop-1-enyl]-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxamide | 2 - 1-[3-[(E)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]-3-oxoprop-1-enyl]-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxamide

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