(2S)-2-[1-(3-cyano-2-pyridinyl)piperidin-4-yl]-N-phenylazepane-1-carboxamide

C24H29N5O — CID 95337868

IUPAC(2S)-2-[1-(3-cyano-2-pyridinyl)piperidin-4-yl]-N-phenylazepane-1-carboxamide
SMILESN#Cc1cccnc1N1CCC([C@@H]2CCCCCN2C(=O)Nc2ccccc2)CC1
InChIInChI=1S/C24H29N5O/c25-18-20-8-7-14-26-23(20)28-16-12-19(13-17-28)22-11-5-2-6-15-29(22)24(30)27-21-9-3-1-4-10-21/h1,3-4,7-10,14,19,22H,2,5-6,11-13,15-17H2,(H,27,30)/t22-/m0/s1
InChIKeyCACHCKOCJLIBTD-QFIPXVFZSA-N
MW403.53 g/mol
LogP4.65
Rot. Bonds3

About (2S)-2-[1-(3-cyano-2-pyridinyl)piperidin-4-yl]-N-phenylazepane-1-carboxamide

(2S)-2-[1-(3-cyano-2-pyridinyl)piperidin-4-yl]-N-phenylazepane-1-carboxamide (PubChem CID 95337868) has the molecular formula C24H29N5O and a molecular weight of 403.53 g/mol. Its IUPAC name is (2S)-2-[1-(3-cyano-2-pyridinyl)piperidin-4-yl]-N-phenylazepane-1-carboxamide.

Molecular Properties

Compound Name(2S)-2-[1-(3-cyano-2-pyridinyl)piperidin-4-yl]-N-phenylazepane-1-carboxamide
PubChem CID95337868
Molecular FormulaC24H29N5O
Molecular Weight403.53 g/mol
Exact Mass403.24
IUPAC Name(2S)-2-[1-(3-cyano-2-pyridinyl)piperidin-4-yl]-N-phenylazepane-1-carboxamide
SMILESN#Cc1cccnc1N1CCC([C@@H]2CCCCCN2C(=O)Nc2ccccc2)CC1
InChIInChI=1S/C24H29N5O/c25-18-20-8-7-14-26-23(20)28-16-12-19(13-17-28)22-11-5-2-6-15-29(22)24(30)27-21-9-3-1-4-10-21/h1,3-4,7-10,14,19,22H,2,5-6,11-13,15-17H2,(H,27,30)/t22-/m0/s1
InChIKeyCACHCKOCJLIBTD-QFIPXVFZSA-N
XLogP4.65
TPSA72.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[1-(3-cyano-2-pyridinyl)piperidin-4-yl]-N-phenylazepane-1-carboxamide with MolForge

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Related Compounds

2-[4-[1-(cyclopropanecarbonyl)azepan-2-yl]piperidin-1-yl]pyridine-3-carbonitrile
CID 56804487
(2R)-N-phenyl-2-(1-quinazolin-4-ylpiperidin-4-yl)azepane-1-carboxamide
CID 95342846
2-[3-(piperidine-1-carbonyl)pyrrolidin-1-yl]pyridine-3-carbonitrile
CID 166602458
N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]cyclobutanecarboxamide
CID 121108857
(2R)-2-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]azepane-1-carboxamide
CID 95617552
2-(3-azabicyclo[4.1.0]heptan-3-yl)pyridine-3-carbonitrile
CID 117045417
2-[4-(oxolan-3-yl)piperidin-1-yl]pyridine-3-carbonitrile
CID 166209187
4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonylamino)benzoic acid
CID 65319992
(2S)-2-[1-(3-cyano-2-pyridinyl)piperidin-4-yl]-N-cyclopropyl-2-hydroxyacetamide
CID 129490147
2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-N-cyclopentylpropanamide
CID 134031843
(3R)-N-[1-(3-cyano-2-pyridinyl)piperidin-4-yl]-1,1-dioxothiolane-3-carboxamide
CID 125444340
N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-2,2-diphenylacetamide
CID 121108971

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-(3-cyano-2-pyridinyl)piperidin-4-yl]-N-phenylazepane-1-carboxamide?
The IUPAC name of (2S)-2-[1-(3-cyano-2-pyridinyl)piperidin-4-yl]-N-phenylazepane-1-carboxamide (CID 95337868) is (2S)-2-[1-(3-cyano-2-pyridinyl)piperidin-4-yl]-N-phenylazepane-1-carboxamide.
What is the SMILES notation for (2S)-2-[1-(3-cyano-2-pyridinyl)piperidin-4-yl]-N-phenylazepane-1-carboxamide?
The canonical SMILES for (2S)-2-[1-(3-cyano-2-pyridinyl)piperidin-4-yl]-N-phenylazepane-1-carboxamide is N#Cc1cccnc1N1CCC([C@@H]2CCCCCN2C(=O)Nc2ccccc2)CC1.
What is the InChIKey of (2S)-2-[1-(3-cyano-2-pyridinyl)piperidin-4-yl]-N-phenylazepane-1-carboxamide?
The InChIKey is CACHCKOCJLIBTD-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H29N5O/c25-18-20-8-7-14-26-23(20)28-16-12-19(13-17-28)22-11-5-2-6-15-29(22)24(30)27-21-9-3-1-4-10-21/h1,3-4,7-10,14,19,22H,2,5-6,11-13,15-17H2,(H,27,30)/t22-/m0/s1.
What are the key properties of (2S)-2-[1-(3-cyano-2-pyridinyl)piperidin-4-yl]-N-phenylazepane-1-carboxamide?
(2S)-2-[1-(3-cyano-2-pyridinyl)piperidin-4-yl]-N-phenylazepane-1-carboxamide has a molecular weight of 403.53 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-(3-cyano-2-pyridinyl)piperidin-4-yl]-N-phenylazepane-1-carboxamide is sourced from PubChem (CID 95337868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).