N-(3-cyanophenyl)-5-oxo-1,4-diazepane-1-carboxamide

C13H14N4O2 — CID 60969059

IUPACN-(3-cyanophenyl)-5-oxo-1,4-diazepane-1-carboxamide
SMILESN#Cc1cccc(NC(=O)N2CCNC(=O)CC2)c1
InChIInChI=1S/C13H14N4O2/c14-9-10-2-1-3-11(8-10)16-13(19)17-6-4-12(18)15-5-7-17/h1-3,8H,4-7H2,(H,15,18)(H,16,19)
InChIKeyBFQGJGMXTIZCKJ-UHFFFAOYSA-N
MW258.28 g/mol
LogP0.91
Rot. Bonds1

About N-(3-cyanophenyl)-5-oxo-1,4-diazepane-1-carboxamide

N-(3-cyanophenyl)-5-oxo-1,4-diazepane-1-carboxamide (PubChem CID 60969059) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is N-(3-cyanophenyl)-5-oxo-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(3-cyanophenyl)-5-oxo-1,4-diazepane-1-carboxamide
PubChem CID60969059
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC NameN-(3-cyanophenyl)-5-oxo-1,4-diazepane-1-carboxamide
SMILESN#Cc1cccc(NC(=O)N2CCNC(=O)CC2)c1
InChIInChI=1S/C13H14N4O2/c14-9-10-2-1-3-11(8-10)16-13(19)17-6-4-12(18)15-5-7-17/h1-3,8H,4-7H2,(H,15,18)(H,16,19)
InChIKeyBFQGJGMXTIZCKJ-UHFFFAOYSA-N
XLogP0.91
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-aminophenyl)-5-oxo-1,4-diazepane-1-carboxamide
CID 55134304
N-[3-(1-hydroxyethyl)phenyl]-5-oxo-1,4-diazepane-1-carboxamide
CID 62997925
N-(3-cyanophenyl)-4-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
CID 113107615
N-(3-cyanophenyl)-4-(2,3-dichlorophenyl)piperazine-1-carboxamide
CID 113114825
2-methyl-4-[(5-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid
CID 63003774
N-(3-cyanophenyl)-3,5-dimethylpiperazine-1-carboxamide
CID 63872709
N-(3-cyanophenyl)-4-[2-(dimethylamino)ethyl]piperazine-1-carboxamide
CID 113105776
(2S)-N-(3-cyanophenyl)-3-oxo-2-propan-2-ylpiperazine-1-carboxamide
CID 95330957
N-(3-cyanophenyl)-3-hydroxy-4-methylpiperidine-1-carboxamide
CID 103896286
N-(3-cyanophenyl)-4-(dimethylamino)azepane-1-carboxamide
CID 56900491
N-(3-cyanophenyl)-4-[(2S)-1-methoxypropan-2-yl]piperazine-1-carboxamide
CID 95333968
4-(2-tert-butylphenyl)-N-(3-cyanophenyl)piperazine-1-carboxamide
CID 113112618

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanophenyl)-5-oxo-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(3-cyanophenyl)-5-oxo-1,4-diazepane-1-carboxamide (CID 60969059) is N-(3-cyanophenyl)-5-oxo-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(3-cyanophenyl)-5-oxo-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(3-cyanophenyl)-5-oxo-1,4-diazepane-1-carboxamide is N#Cc1cccc(NC(=O)N2CCNC(=O)CC2)c1.
What is the InChIKey of N-(3-cyanophenyl)-5-oxo-1,4-diazepane-1-carboxamide?
The InChIKey is BFQGJGMXTIZCKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2/c14-9-10-2-1-3-11(8-10)16-13(19)17-6-4-12(18)15-5-7-17/h1-3,8H,4-7H2,(H,15,18)(H,16,19).
What are the key properties of N-(3-cyanophenyl)-5-oxo-1,4-diazepane-1-carboxamide?
N-(3-cyanophenyl)-5-oxo-1,4-diazepane-1-carboxamide has a molecular weight of 258.28 g/mol, XLogP of 0.91, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanophenyl)-5-oxo-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 60969059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).