4-[(3S)-3-[(6-oxo-1H-pyridin-2-yl)amino]piperidin-1-yl]benzonitrile

C17H18N4O — CID 70101648

IUPAC4-[(3S)-3-[(6-oxo-1H-pyridin-2-yl)amino]piperidin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCC[C@H](Nc3cccc(=O)[nH]3)C2)cc1
InChIInChI=1S/C17H18N4O/c18-11-13-6-8-15(9-7-13)21-10-2-3-14(12-21)19-16-4-1-5-17(22)20-16/h1,4-9,14H,2-3,10,12H2,(H2,19,20,22)/t14-/m0/s1
InChIKeyRNSKPVJODREBDX-AWEZNQCLSA-N
MW294.36 g/mol
LogP2.33
Rot. Bonds3

About 4-[(3S)-3-[(6-oxo-1H-pyridin-2-yl)amino]piperidin-1-yl]benzonitrile

4-[(3S)-3-[(6-oxo-1H-pyridin-2-yl)amino]piperidin-1-yl]benzonitrile (PubChem CID 70101648) has the molecular formula C17H18N4O and a molecular weight of 294.36 g/mol. Its IUPAC name is 4-[(3S)-3-[(6-oxo-1H-pyridin-2-yl)amino]piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[(3S)-3-[(6-oxo-1H-pyridin-2-yl)amino]piperidin-1-yl]benzonitrile
PubChem CID70101648
Molecular FormulaC17H18N4O
Molecular Weight294.36 g/mol
Exact Mass294.15
IUPAC Name4-[(3S)-3-[(6-oxo-1H-pyridin-2-yl)amino]piperidin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCC[C@H](Nc3cccc(=O)[nH]3)C2)cc1
InChIInChI=1S/C17H18N4O/c18-11-13-6-8-15(9-7-13)21-10-2-3-14(12-21)19-16-4-1-5-17(22)20-16/h1,4-9,14H,2-3,10,12H2,(H2,19,20,22)/t14-/m0/s1
InChIKeyRNSKPVJODREBDX-AWEZNQCLSA-N
XLogP2.33
TPSA71.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-fluoropiperidin-1-yl)benzonitrile
CID 105456209
4-[(3R)-3-aminopiperidin-1-yl]benzonitrile;hydrochloride
CID 166607137
(4-chlorophenyl)methyl-[(1R,2R)-2-[[(3S)-1-(4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]carbamic acid
CID 71226430
methyl 1-(4-cyanophenyl)piperidine-3-carboxylate
CID 78920280
N-[1-(4-cyanophenyl)piperidin-3-yl]-1-methylpyrazole-4-carboxamide
CID 172933795
4-[3-[[(1R,2R)-2-[[4-(hydroxymethyl)-2-pyridinyl]amino]cyclohexyl]amino]piperidin-1-yl]benzonitrile
CID 71233430
6-[[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)piperidin-3-yl]amino]pyridine-3-carbonitrile
CID 136560083
(3-methylphenyl)methyl N-[(1R,2R)-2-[[(3S)-1-(4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]carbamate
CID 86690219
1-(4-cyanophenyl)-N-pentan-2-ylpiperidine-3-carboxamide
CID 133278220
4-[(3S)-3-[[(1R,2R)-2-[(5-phenyl-1,2-oxazolidin-3-ylidene)amino]cyclohexyl]amino]piperidin-1-yl]benzonitrile
CID 136634847
3-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]-5-piperidin-1-ylbenzonitrile
CID 171539572
5-[2-[[(1R,2R)-2-[[(3S)-1-(4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]thiophene-3-carbonitrile
CID 71233367

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-[(6-oxo-1H-pyridin-2-yl)amino]piperidin-1-yl]benzonitrile?
The IUPAC name of 4-[(3S)-3-[(6-oxo-1H-pyridin-2-yl)amino]piperidin-1-yl]benzonitrile (CID 70101648) is 4-[(3S)-3-[(6-oxo-1H-pyridin-2-yl)amino]piperidin-1-yl]benzonitrile.
What is the SMILES notation for 4-[(3S)-3-[(6-oxo-1H-pyridin-2-yl)amino]piperidin-1-yl]benzonitrile?
The canonical SMILES for 4-[(3S)-3-[(6-oxo-1H-pyridin-2-yl)amino]piperidin-1-yl]benzonitrile is N#Cc1ccc(N2CCC[C@H](Nc3cccc(=O)[nH]3)C2)cc1.
What is the InChIKey of 4-[(3S)-3-[(6-oxo-1H-pyridin-2-yl)amino]piperidin-1-yl]benzonitrile?
The InChIKey is RNSKPVJODREBDX-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H18N4O/c18-11-13-6-8-15(9-7-13)21-10-2-3-14(12-21)19-16-4-1-5-17(22)20-16/h1,4-9,14H,2-3,10,12H2,(H2,19,20,22)/t14-/m0/s1.
What are the key properties of 4-[(3S)-3-[(6-oxo-1H-pyridin-2-yl)amino]piperidin-1-yl]benzonitrile?
4-[(3S)-3-[(6-oxo-1H-pyridin-2-yl)amino]piperidin-1-yl]benzonitrile has a molecular weight of 294.36 g/mol, XLogP of 2.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-[(6-oxo-1H-pyridin-2-yl)amino]piperidin-1-yl]benzonitrile is sourced from PubChem (CID 70101648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).