1-benzyl-4-[4-(2-sulfanylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one

C24H27N3O3S — CID 108546297

IUPAC1-benzyl-4-[4-(2-sulfanylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
SMILESO=C1CC(C(=O)N2CCCN(C(=O)c3ccccc3S)CC2)CN1Cc1ccccc1
InChIInChI=1S/C24H27N3O3S/c28-22-15-19(17-27(22)16-18-7-2-1-3-8-18)23(29)25-11-6-12-26(14-13-25)24(30)20-9-4-5-10-21(20)31/h1-5,7-10,19,31H,6,11-17H2
InChIKeySKJQADFZFWFYCB-UHFFFAOYSA-N
MW437.57 g/mol
LogP2.70
Rot. Bonds4

About 1-benzyl-4-[4-(2-sulfanylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one

1-benzyl-4-[4-(2-sulfanylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one (PubChem CID 108546297) has the molecular formula C24H27N3O3S and a molecular weight of 437.57 g/mol. Its IUPAC name is 1-benzyl-4-[4-(2-sulfanylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-benzyl-4-[4-(2-sulfanylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
PubChem CID108546297
Molecular FormulaC24H27N3O3S
Molecular Weight437.57 g/mol
Exact Mass437.18
IUPAC Name1-benzyl-4-[4-(2-sulfanylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
SMILESO=C1CC(C(=O)N2CCCN(C(=O)c3ccccc3S)CC2)CN1Cc1ccccc1
InChIInChI=1S/C24H27N3O3S/c28-22-15-19(17-27(22)16-18-7-2-1-3-8-18)23(29)25-11-6-12-26(14-13-25)24(30)20-9-4-5-10-21(20)31/h1-5,7-10,19,31H,6,11-17H2
InChIKeySKJQADFZFWFYCB-UHFFFAOYSA-N
XLogP2.70
TPSA60.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1-benzyl-4-[4-(2-sulfanylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-acetyl-1,4-diazepane-1-carbonyl)-1-benzylpyrrolidin-2-one
CID 56807347
3-[4-(1-benzyl-5-oxopyrrolidine-3-carbonyl)-1,4-diazepan-1-yl]-3-oxopropanenitrile
CID 108543326
1-benzyl-4-[4-(3,4-dimethylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 108546319
1-propan-2-yl-4-[4-(2-sulfanylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 108546353
1-benzyl-4-[4-(thiophene-2-carbonyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 108546308
1-benzyl-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 78858914
(4R)-4-[4-(2-chlorobenzoyl)piperazine-1-carbonyl]-1-(2-phenylethyl)pyrrolidin-2-one
CID 39911499
1-benzyl-4-[4-(4-ethoxybenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 108545946
1-benzyl-4-[4-(3,4-dimethoxybenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 108935012
1-benzyl-4-[4-(3-phenoxypropanoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 108546298
N-[1-(1-benzyl-5-oxopyrrolidine-3-carbonyl)piperidin-4-yl]-2-chlorobenzamide
CID 108550808
1-benzyl-4-[4-(3-methylbenzoyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 108535494

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[4-(2-sulfanylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
The IUPAC name of 1-benzyl-4-[4-(2-sulfanylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one (CID 108546297) is 1-benzyl-4-[4-(2-sulfanylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for 1-benzyl-4-[4-(2-sulfanylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
The canonical SMILES for 1-benzyl-4-[4-(2-sulfanylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one is O=C1CC(C(=O)N2CCCN(C(=O)c3ccccc3S)CC2)CN1Cc1ccccc1.
What is the InChIKey of 1-benzyl-4-[4-(2-sulfanylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
The InChIKey is SKJQADFZFWFYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3S/c28-22-15-19(17-27(22)16-18-7-2-1-3-8-18)23(29)25-11-6-12-26(14-13-25)24(30)20-9-4-5-10-21(20)31/h1-5,7-10,19,31H,6,11-17H2.
What are the key properties of 1-benzyl-4-[4-(2-sulfanylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
1-benzyl-4-[4-(2-sulfanylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one has a molecular weight of 437.57 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[4-(2-sulfanylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 108546297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).