3-oxo-N-[(1S)-1-pyridin-3-ylpentyl]-1,4-diazepane-1-carboxamide

C16H24N4O2 — CID 125448228

IUPAC3-oxo-N-[(1S)-1-pyridin-3-ylpentyl]-1,4-diazepane-1-carboxamide
SMILESCCCC[C@H](NC(=O)N1CCCNC(=O)C1)c1cccnc1
InChIInChI=1S/C16H24N4O2/c1-2-3-7-14(13-6-4-8-17-11-13)19-16(22)20-10-5-9-18-15(21)12-20/h4,6,8,11,14H,2-3,5,7,9-10,12H2,1H3,(H,18,21)(H,19,22)/t14-/m0/s1
InChIKeyHMJWMSKAPWTEBI-AWEZNQCLSA-N
MW304.39 g/mol
LogP1.84
Rot. Bonds5

About 3-oxo-N-[(1S)-1-pyridin-3-ylpentyl]-1,4-diazepane-1-carboxamide

3-oxo-N-[(1S)-1-pyridin-3-ylpentyl]-1,4-diazepane-1-carboxamide (PubChem CID 125448228) has the molecular formula C16H24N4O2 and a molecular weight of 304.39 g/mol. Its IUPAC name is 3-oxo-N-[(1S)-1-pyridin-3-ylpentyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name3-oxo-N-[(1S)-1-pyridin-3-ylpentyl]-1,4-diazepane-1-carboxamide
PubChem CID125448228
Molecular FormulaC16H24N4O2
Molecular Weight304.39 g/mol
Exact Mass304.19
IUPAC Name3-oxo-N-[(1S)-1-pyridin-3-ylpentyl]-1,4-diazepane-1-carboxamide
SMILESCCCC[C@H](NC(=O)N1CCCNC(=O)C1)c1cccnc1
InChIInChI=1S/C16H24N4O2/c1-2-3-7-14(13-6-4-8-17-11-13)19-16(22)20-10-5-9-18-15(21)12-20/h4,6,8,11,14H,2-3,5,7,9-10,12H2,1H3,(H,18,21)(H,19,22)/t14-/m0/s1
InChIKeyHMJWMSKAPWTEBI-AWEZNQCLSA-N
XLogP1.84
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-pyridin-3-ylpentyl)-1-pyrrolidin-1-ylcyclopentane-1-carboxamide
CID 122556162
(2S)-2-[(3-oxo-1,4-diazepane-1-carbonyl)amino]-2-phenylacetic acid
CID 104899074
2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-N-(1-pyridin-3-ylpentyl)acetamide
CID 122570848
3-fluoro-N-[(1S)-1-pyridin-3-ylpentyl]pyridine-4-carboxamide
CID 125447618
4-oxo-N-(1-pyridin-3-ylpentyl)-3H-phthalazine-1-carboxamide
CID 91774680
N-(cyclohexylmethyl)-1-pyridin-3-ylpentan-1-amine
CID 56676007
3-(4-methyl-1,2,4-triazol-3-yl)-N-[(1R)-1-pyridin-3-ylpentyl]propanamide
CID 126431719
N-[(1S)-2-methyl-1-pyridin-3-ylpropyl]azocane-1-carboxamide
CID 125442514
(2R)-4-hydroxy-2-[(3-oxo-1,4-diazepane-1-carbonyl)amino]butanoic acid
CID 107828142
1-pyridin-3-yldecylhydrazine
CID 105196150
(2S)-4-methyl-2-[(3-oxo-1,4-diazepane-1-carbonyl)amino]pentanoic acid
CID 65363653
(2R)-5-methoxy-5-oxo-2-[(3-oxo-1,4-diazepane-1-carbonyl)amino]pentanoic acid
CID 107828143

Frequently Asked Questions

What is the IUPAC name of 3-oxo-N-[(1S)-1-pyridin-3-ylpentyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of 3-oxo-N-[(1S)-1-pyridin-3-ylpentyl]-1,4-diazepane-1-carboxamide (CID 125448228) is 3-oxo-N-[(1S)-1-pyridin-3-ylpentyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 3-oxo-N-[(1S)-1-pyridin-3-ylpentyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for 3-oxo-N-[(1S)-1-pyridin-3-ylpentyl]-1,4-diazepane-1-carboxamide is CCCC[C@H](NC(=O)N1CCCNC(=O)C1)c1cccnc1.
What is the InChIKey of 3-oxo-N-[(1S)-1-pyridin-3-ylpentyl]-1,4-diazepane-1-carboxamide?
The InChIKey is HMJWMSKAPWTEBI-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H24N4O2/c1-2-3-7-14(13-6-4-8-17-11-13)19-16(22)20-10-5-9-18-15(21)12-20/h4,6,8,11,14H,2-3,5,7,9-10,12H2,1H3,(H,18,21)(H,19,22)/t14-/m0/s1.
What are the key properties of 3-oxo-N-[(1S)-1-pyridin-3-ylpentyl]-1,4-diazepane-1-carboxamide?
3-oxo-N-[(1S)-1-pyridin-3-ylpentyl]-1,4-diazepane-1-carboxamide has a molecular weight of 304.39 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-N-[(1S)-1-pyridin-3-ylpentyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 125448228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).