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

C23H22N2O2S — CID 92574051

IUPAC(6S)-1-benzoyl-6-[(2-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one
SMILESO=C1NCCN(C(=O)c2ccccc2)C[C@@H]1Cc1ccccc1-c1cccs1
InChIInChI=1S/C23H22N2O2S/c26-22-19(15-18-9-4-5-10-20(18)21-11-6-14-28-21)16-25(13-12-24-22)23(27)17-7-2-1-3-8-17/h1-11,14,19H,12-13,15-16H2,(H,24,26)/t19-/m0/s1
InChIKeyGEQZGJGZBKWNLC-IBGZPJMESA-N
MW390.51 g/mol
LogP3.85
Rot. Bonds4

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

(6S)-1-benzoyl-6-[(2-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one (PubChem CID 92574051) has the molecular formula C23H22N2O2S and a molecular weight of 390.51 g/mol. Its IUPAC name is (6S)-1-benzoyl-6-[(2-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name(6S)-1-benzoyl-6-[(2-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one
PubChem CID92574051
Molecular FormulaC23H22N2O2S
Molecular Weight390.51 g/mol
Exact Mass390.14
IUPAC Name(6S)-1-benzoyl-6-[(2-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one
SMILESO=C1NCCN(C(=O)c2ccccc2)C[C@@H]1Cc1ccccc1-c1cccs1
InChIInChI=1S/C23H22N2O2S/c26-22-19(15-18-9-4-5-10-20(18)21-11-6-14-28-21)16-25(13-12-24-22)23(27)17-7-2-1-3-8-17/h1-11,14,19H,12-13,15-16H2,(H,24,26)/t19-/m0/s1
InChIKeyGEQZGJGZBKWNLC-IBGZPJMESA-N
XLogP3.85
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(4-methoxy-3-methylphenyl)acetyl]-6-[(2-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one
CID 110230183
(6S)-1-[2-(4-methoxy-3-methylphenyl)acetyl]-6-[(2-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92602194
1-(5-propan-2-ylthiophene-3-carbonyl)-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
CID 110230064
(6S)-1-(3,3-dimethylbutanoyl)-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 92552183
(6S)-1-[2-(4-fluorophenyl)acetyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 92575801
(6R)-1-[2-(2-methoxyphenyl)acetyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 92601517
(6S)-1-(2-methoxyacetyl)-4-methyl-6-[(2-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92608585
1-(cyclobutanecarbonyl)-4-methyl-6-[(2-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one
CID 110230192
1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 110229408
(6S)-6-[[4-(2-fluorophenyl)phenyl]methyl]-1-[4-(methoxymethyl)benzoyl]-1,4-diazepan-5-one
CID 92611486
(6S)-1-[(2R)-2-piperidin-1-ylpropanoyl]-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92551309
1-(2-piperidin-1-ylpropanoyl)-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
CID 110230056

Frequently Asked Questions

What is the IUPAC name of (6S)-1-benzoyl-6-[(2-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one?
The IUPAC name of (6S)-1-benzoyl-6-[(2-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one (CID 92574051) is (6S)-1-benzoyl-6-[(2-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one.
What is the SMILES notation for (6S)-1-benzoyl-6-[(2-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one?
The canonical SMILES for (6S)-1-benzoyl-6-[(2-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one is O=C1NCCN(C(=O)c2ccccc2)C[C@@H]1Cc1ccccc1-c1cccs1.
What is the InChIKey of (6S)-1-benzoyl-6-[(2-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one?
The InChIKey is GEQZGJGZBKWNLC-IBGZPJMESA-N. The full InChI is InChI=1S/C23H22N2O2S/c26-22-19(15-18-9-4-5-10-20(18)21-11-6-14-28-21)16-25(13-12-24-22)23(27)17-7-2-1-3-8-17/h1-11,14,19H,12-13,15-16H2,(H,24,26)/t19-/m0/s1.
What are the key properties of (6S)-1-benzoyl-6-[(2-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one?
(6S)-1-benzoyl-6-[(2-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one has a molecular weight of 390.51 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-benzoyl-6-[(2-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 92574051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).