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(6Z)-5-imino-6-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

Formula:C30H27N5O3S Mutagenic:low Tumorigenic:high Reproductive Effective:none (6Z)-5-imino-6-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is not a drug-like molecule.
MolName(6Z)-5-imino-6-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
MolecularFormulaC30H27N5O3S
SmilesN=C(/C1=C/c(cc2)ccc2OCc2cccc3ccccc23)N2N=C(CC(N3CCCCC3)=O)SC2=NC1=O
InChIInChI=1S/C30H27N5O3S/c31-28-25(29(37)32-30-35(28)33-26(39-30)18-27(36)34-15-4-1-5-16-34)17-20-11-13-23(14-12-20)38-19-22-9-6-8-21-7-2-3-10-24(21)22/h2-3,6-14,17,31H,1,4-5,15-16,18-19H2
InChIKSPWLZNWNYAVNEK-UHFFFAOYSA-N
TotalMolweight537.642
Molweight537.642
MonoisotopicMass537.18346
CLogP3.634
CLogS-5.114
H Acceptors8
H Donors1
TotalSurfaceArea397.99
Relative PSA0.24948
PolarSurfaceArea123.72
Druglikeness5.1544
Mutageniclow
Tumorigenichigh
Reproductive Effectivenone
Irritantnone
Nasty Functionstwice activated DB
Shape Index0.58974
Fragments1
Non HAtoms39
NonCHAtoms9
Electronegative Atoms9
Rotatable Bond6
Rings Closures6
Small Rings6
Aromatic Rings3
Aromatic Atoms16
Sp3Atoms9
Symmetricatoms4
Amides1
BasicNitrogens1
StereoCon

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