1-(cyclobutanecarbonyl)-4-methyl-6-[(2-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one

C22H26N2O2S — CID 110230192

IUPAC1-(cyclobutanecarbonyl)-4-methyl-6-[(2-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one
SMILESCN1CCN(C(=O)C2CCC2)CC(Cc2ccccc2-c2cccs2)C1=O
InChIInChI=1S/C22H26N2O2S/c1-23-11-12-24(22(26)16-7-4-8-16)15-18(21(23)25)14-17-6-2-3-9-19(17)20-10-5-13-27-20/h2-3,5-6,9-10,13,16,18H,4,7-8,11-12,14-15H2,1H3
InChIKeyPVTJEUMOIAWLTC-UHFFFAOYSA-N
MW382.53 g/mol
LogP3.67
Rot. Bonds4

About 1-(cyclobutanecarbonyl)-4-methyl-6-[(2-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one

1-(cyclobutanecarbonyl)-4-methyl-6-[(2-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one (PubChem CID 110230192) has the molecular formula C22H26N2O2S and a molecular weight of 382.53 g/mol. Its IUPAC name is 1-(cyclobutanecarbonyl)-4-methyl-6-[(2-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(cyclobutanecarbonyl)-4-methyl-6-[(2-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one
PubChem CID110230192
Molecular FormulaC22H26N2O2S
Molecular Weight382.53 g/mol
Exact Mass382.17
IUPAC Name1-(cyclobutanecarbonyl)-4-methyl-6-[(2-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one
SMILESCN1CCN(C(=O)C2CCC2)CC(Cc2ccccc2-c2cccs2)C1=O
InChIInChI=1S/C22H26N2O2S/c1-23-11-12-24(22(26)16-7-4-8-16)15-18(21(23)25)14-17-6-2-3-9-19(17)20-10-5-13-27-20/h2-3,5-6,9-10,13,16,18H,4,7-8,11-12,14-15H2,1H3
InChIKeyPVTJEUMOIAWLTC-UHFFFAOYSA-N
XLogP3.67
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(cyclobutanecarbonyl)-4-methyl-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 110230217
(6R)-1-(cyclopentanecarbonyl)-4-methyl-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 92608529
(6S)-1-(2-methoxyacetyl)-4-methyl-6-[(2-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92608585
(6R)-1-(cyclopentanecarbonyl)-4-methyl-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92608405
1-(cyclopentanecarbonyl)-4-methyl-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one
CID 110230007
(6S)-1-(cyclopentanecarbonyl)-4-prop-2-enyl-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92548518
(6S)-1-benzoyl-6-[(2-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92574051
1-(cyclobutanecarbonyl)-N-ethyl-3-[(2-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide
CID 110231947
6-[(2-phenylphenyl)methyl]-1-(piperidine-4-carbonyl)-4-propyl-1,4-diazepan-5-one
CID 132779005
1-benzoyl-6-[[2-(2-methoxyphenyl)phenyl]methyl]-4-methyl-1,4-diazepan-5-one
CID 110229967
(3R)-1-(cyclopentanecarbonyl)-N-ethyl-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92592262
6-[[2-(2-methoxyphenyl)phenyl]methyl]-4-methyl-1-(2-phenylacetyl)-1,4-diazepan-5-one
CID 110229970

Frequently Asked Questions

What is the IUPAC name of 1-(cyclobutanecarbonyl)-4-methyl-6-[(2-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one?
The IUPAC name of 1-(cyclobutanecarbonyl)-4-methyl-6-[(2-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one (CID 110230192) is 1-(cyclobutanecarbonyl)-4-methyl-6-[(2-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-(cyclobutanecarbonyl)-4-methyl-6-[(2-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-(cyclobutanecarbonyl)-4-methyl-6-[(2-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one is CN1CCN(C(=O)C2CCC2)CC(Cc2ccccc2-c2cccs2)C1=O.
What is the InChIKey of 1-(cyclobutanecarbonyl)-4-methyl-6-[(2-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one?
The InChIKey is PVTJEUMOIAWLTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2S/c1-23-11-12-24(22(26)16-7-4-8-16)15-18(21(23)25)14-17-6-2-3-9-19(17)20-10-5-13-27-20/h2-3,5-6,9-10,13,16,18H,4,7-8,11-12,14-15H2,1H3.
What are the key properties of 1-(cyclobutanecarbonyl)-4-methyl-6-[(2-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one?
1-(cyclobutanecarbonyl)-4-methyl-6-[(2-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one has a molecular weight of 382.53 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclobutanecarbonyl)-4-methyl-6-[(2-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 110230192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).