4-benzyl-1-(thiophene-3-carbonyl)-1,4-diazepan-5-one

C17H18N2O2S — CID 26360657

IUPAC4-benzyl-1-(thiophene-3-carbonyl)-1,4-diazepan-5-one
SMILESO=C1CCN(C(=O)c2ccsc2)CCN1Cc1ccccc1
InChIInChI=1S/C17H18N2O2S/c20-16-6-8-18(17(21)15-7-11-22-13-15)9-10-19(16)12-14-4-2-1-3-5-14/h1-5,7,11,13H,6,8-10,12H2
InChIKeyONGMFJRPFDYJBU-UHFFFAOYSA-N
MW314.41 g/mol
LogP2.62
Rot. Bonds3

About 4-benzyl-1-(thiophene-3-carbonyl)-1,4-diazepan-5-one

4-benzyl-1-(thiophene-3-carbonyl)-1,4-diazepan-5-one (PubChem CID 26360657) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is 4-benzyl-1-(thiophene-3-carbonyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-benzyl-1-(thiophene-3-carbonyl)-1,4-diazepan-5-one
PubChem CID26360657
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC Name4-benzyl-1-(thiophene-3-carbonyl)-1,4-diazepan-5-one
SMILESO=C1CCN(C(=O)c2ccsc2)CCN1Cc1ccccc1
InChIInChI=1S/C17H18N2O2S/c20-16-6-8-18(17(21)15-7-11-22-13-15)9-10-19(16)12-14-4-2-1-3-5-14/h1-5,7,11,13H,6,8-10,12H2
InChIKeyONGMFJRPFDYJBU-UHFFFAOYSA-N
XLogP2.62
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

11-benzyl-3-(thiophene-3-carbonyl)-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one
CID 155502645
3-benzyl-8-(thiophene-3-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 83278770
(4-phenylpiperazin-1-yl)-thiophen-3-ylmethanone
CID 110695891
2-amino-3-phenyl-1-[4-(thiophene-3-carbonyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 119298888
[4-[(1-phenylpyrazol-3-yl)methyl]piperazin-1-yl]-thiophen-3-ylmethanone
CID 47089961
[4-(furan-2-carbonyl)piperazin-1-yl]-thiophen-3-ylmethanone
CID 60656601
4-benzyl-1-[2-(3-chlorophenyl)acetyl]-1,4-diazepan-5-one
CID 42366762
4-benzyl-3-oxopiperazine-1-carboxylic acid
CID 68915236
N-[2-[4-(thiophene-3-carbonyl)piperazin-1-yl]ethyl]benzenesulfonamide
CID 90500457
3-amino-1-[4-(thiophene-3-carbonyl)piperazin-1-yl]propan-1-one
CID 54873741
[4-(2-chloroethyl)piperazin-1-yl]-thiophen-3-ylmethanone
CID 63395349
4-oxo-4-[4-(thiophene-3-carbonyl)piperazin-1-yl]butanoic acid
CID 60948619

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-(thiophene-3-carbonyl)-1,4-diazepan-5-one?
The IUPAC name of 4-benzyl-1-(thiophene-3-carbonyl)-1,4-diazepan-5-one (CID 26360657) is 4-benzyl-1-(thiophene-3-carbonyl)-1,4-diazepan-5-one.
What is the SMILES notation for 4-benzyl-1-(thiophene-3-carbonyl)-1,4-diazepan-5-one?
The canonical SMILES for 4-benzyl-1-(thiophene-3-carbonyl)-1,4-diazepan-5-one is O=C1CCN(C(=O)c2ccsc2)CCN1Cc1ccccc1.
What is the InChIKey of 4-benzyl-1-(thiophene-3-carbonyl)-1,4-diazepan-5-one?
The InChIKey is ONGMFJRPFDYJBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S/c20-16-6-8-18(17(21)15-7-11-22-13-15)9-10-19(16)12-14-4-2-1-3-5-14/h1-5,7,11,13H,6,8-10,12H2.
What are the key properties of 4-benzyl-1-(thiophene-3-carbonyl)-1,4-diazepan-5-one?
4-benzyl-1-(thiophene-3-carbonyl)-1,4-diazepan-5-one has a molecular weight of 314.41 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-(thiophene-3-carbonyl)-1,4-diazepan-5-one is sourced from PubChem (CID 26360657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).