4-(3-cyano-2-pyridinyl)-N-[(1-phenylcyclobutyl)methyl]-1,4-diazepane-1-carboxamide

C23H27N5O — CID 86837353

IUPAC4-(3-cyano-2-pyridinyl)-N-[(1-phenylcyclobutyl)methyl]-1,4-diazepane-1-carboxamide
SMILESN#Cc1cccnc1N1CCCN(C(=O)NCC2(c3ccccc3)CCC2)CC1
InChIInChI=1S/C23H27N5O/c24-17-19-7-4-12-25-21(19)27-13-6-14-28(16-15-27)22(29)26-18-23(10-5-11-23)20-8-2-1-3-9-20/h1-4,7-9,12H,5-6,10-11,13-16,18H2,(H,26,29)
InChIKeyJOWPGOBVKBIMBE-UHFFFAOYSA-N
MW389.50 g/mol
LogP3.30
Rot. Bonds4

About 4-(3-cyano-2-pyridinyl)-N-[(1-phenylcyclobutyl)methyl]-1,4-diazepane-1-carboxamide

4-(3-cyano-2-pyridinyl)-N-[(1-phenylcyclobutyl)methyl]-1,4-diazepane-1-carboxamide (PubChem CID 86837353) has the molecular formula C23H27N5O and a molecular weight of 389.50 g/mol. Its IUPAC name is 4-(3-cyano-2-pyridinyl)-N-[(1-phenylcyclobutyl)methyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(3-cyano-2-pyridinyl)-N-[(1-phenylcyclobutyl)methyl]-1,4-diazepane-1-carboxamide
PubChem CID86837353
Molecular FormulaC23H27N5O
Molecular Weight389.50 g/mol
Exact Mass389.22
IUPAC Name4-(3-cyano-2-pyridinyl)-N-[(1-phenylcyclobutyl)methyl]-1,4-diazepane-1-carboxamide
SMILESN#Cc1cccnc1N1CCCN(C(=O)NCC2(c3ccccc3)CCC2)CC1
InChIInChI=1S/C23H27N5O/c24-17-19-7-4-12-25-21(19)27-13-6-14-28(16-15-27)22(29)26-18-23(10-5-11-23)20-8-2-1-3-9-20/h1-4,7-9,12H,5-6,10-11,13-16,18H2,(H,26,29)
InChIKeyJOWPGOBVKBIMBE-UHFFFAOYSA-N
XLogP3.30
TPSA72.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(3-cyano-2-pyridinyl)-N-[(1-phenylcyclobutyl)methyl]-1,4-diazepane-1-carboxamide with MolForge

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Related Compounds

N-[(1-phenylcyclopropyl)methyl]-4-pyridin-2-ylpiperazine-1-carboxamide
CID 113213858
4-(3-cyano-2-pyridinyl)-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1,4-diazepane-1-carboxamide
CID 86837586
4-(3-cyano-2-pyridinyl)-N-[2-(2-methoxy-5-methylphenyl)ethyl]-1,4-diazepane-1-carboxamide
CID 86837299
N-[(1-phenylcyclopropyl)methyl]-4-pyridin-4-ylpiperazine-1-carboxamide
CID 30303440
2-[4-[2-[4-(3-cyano-2-pyridinyl)-1,4-diazepane-1-carbonyl]cyclopropanecarbonyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile
CID 166194097
2-[4-[2-[(2S)-oxolan-2-yl]acetyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile
CID 94625700
4-(3-cyano-2-pyridinyl)-N-(2-thiophen-2-ylethyl)piperazine-1-carboxamide
CID 86915013
4-(3-cyano-2-pyridinyl)-N-(3,3-difluorocyclohexyl)piperazine-1-carboxamide
CID 136516128
2-[4-(1-benzylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile
CID 86833369
4-(3-cyano-2-pyridinyl)-N-(1-phenyl-2-pyrrolidin-1-ylethyl)piperazine-1-carboxamide
CID 78857188
2-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]benzoic acid
CID 2812107
N-[(1-phenylcyclopentyl)methyl]-1,4-thiazepane-4-carboxamide
CID 78886565

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyano-2-pyridinyl)-N-[(1-phenylcyclobutyl)methyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(3-cyano-2-pyridinyl)-N-[(1-phenylcyclobutyl)methyl]-1,4-diazepane-1-carboxamide (CID 86837353) is 4-(3-cyano-2-pyridinyl)-N-[(1-phenylcyclobutyl)methyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(3-cyano-2-pyridinyl)-N-[(1-phenylcyclobutyl)methyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(3-cyano-2-pyridinyl)-N-[(1-phenylcyclobutyl)methyl]-1,4-diazepane-1-carboxamide is N#Cc1cccnc1N1CCCN(C(=O)NCC2(c3ccccc3)CCC2)CC1.
What is the InChIKey of 4-(3-cyano-2-pyridinyl)-N-[(1-phenylcyclobutyl)methyl]-1,4-diazepane-1-carboxamide?
The InChIKey is JOWPGOBVKBIMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O/c24-17-19-7-4-12-25-21(19)27-13-6-14-28(16-15-27)22(29)26-18-23(10-5-11-23)20-8-2-1-3-9-20/h1-4,7-9,12H,5-6,10-11,13-16,18H2,(H,26,29).
What are the key properties of 4-(3-cyano-2-pyridinyl)-N-[(1-phenylcyclobutyl)methyl]-1,4-diazepane-1-carboxamide?
4-(3-cyano-2-pyridinyl)-N-[(1-phenylcyclobutyl)methyl]-1,4-diazepane-1-carboxamide has a molecular weight of 389.50 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyano-2-pyridinyl)-N-[(1-phenylcyclobutyl)methyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 86837353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).