1-[(4-chlorophenyl)methyl]-4-[4-(thiophen-3-ylmethyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one

C22H26ClN3O2S — CID 23854510

IUPAC1-[(4-chlorophenyl)methyl]-4-[4-(thiophen-3-ylmethyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
SMILESO=C1CC(C(=O)N2CCCN(Cc3ccsc3)CC2)CN1Cc1ccc(Cl)cc1
InChIInChI=1S/C22H26ClN3O2S/c23-20-4-2-17(3-5-20)14-26-15-19(12-21(26)27)22(28)25-8-1-7-24(9-10-25)13-18-6-11-29-16-18/h2-6,11,16,19H,1,7-10,12-15H2
InChIKeyGZYSUJKDFRCXIC-UHFFFAOYSA-N
MW431.99 g/mol
LogP3.48
Rot. Bonds5

About 1-[(4-chlorophenyl)methyl]-4-[4-(thiophen-3-ylmethyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one

1-[(4-chlorophenyl)methyl]-4-[4-(thiophen-3-ylmethyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one (PubChem CID 23854510) has the molecular formula C22H26ClN3O2S and a molecular weight of 431.99 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-4-[4-(thiophen-3-ylmethyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-4-[4-(thiophen-3-ylmethyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
PubChem CID23854510
Molecular FormulaC22H26ClN3O2S
Molecular Weight431.99 g/mol
Exact Mass431.14
IUPAC Name1-[(4-chlorophenyl)methyl]-4-[4-(thiophen-3-ylmethyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
SMILESO=C1CC(C(=O)N2CCCN(Cc3ccsc3)CC2)CN1Cc1ccc(Cl)cc1
InChIInChI=1S/C22H26ClN3O2S/c23-20-4-2-17(3-5-20)14-26-15-19(12-21(26)27)22(28)25-8-1-7-24(9-10-25)13-18-6-11-29-16-18/h2-6,11,16,19H,1,7-10,12-15H2
InChIKeyGZYSUJKDFRCXIC-UHFFFAOYSA-N
XLogP3.48
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.99
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(4-chlorophenyl)methyl]-4-[4-(thiophen-3-ylmethyl)-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

1-[(4-chlorophenyl)methyl]-4-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 23941248
2-[4-[1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]-N-(2,6-diethylphenyl)acetamide
CID 3872641
1-benzyl-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 78858914
[1-(pyrrolidine-1-carbonyl)piperidin-3-yl]-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone
CID 47030913
4-(4-acetyl-1,4-diazepane-1-carbonyl)-1-benzylpyrrolidin-2-one
CID 56807347
(4R)-4-(4-benzylpiperazine-1-carbonyl)-1-[(2-chlorophenyl)methyl]pyrrolidin-2-one
CID 25362673
4-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-1-[(4-chlorophenyl)methyl]pyrrolidin-2-one
CID 42656101
1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 2739200
(4S)-4-(4-benzyl-1,4-diazepane-1-carbonyl)-1-methylpyrrolidin-2-one
CID 94092803
4-(4-benzylpiperazine-1-carbonyl)-1-[(2-fluorophenyl)methyl]pyrrolidin-2-one
CID 113183434
[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone;hydrochloride
CID 163326469
1-benzyl-4-[4-(thiophene-2-carbonyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 108546308

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-4-[4-(thiophen-3-ylmethyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-4-[4-(thiophen-3-ylmethyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one (CID 23854510) is 1-[(4-chlorophenyl)methyl]-4-[4-(thiophen-3-ylmethyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-4-[4-(thiophen-3-ylmethyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-4-[4-(thiophen-3-ylmethyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one is O=C1CC(C(=O)N2CCCN(Cc3ccsc3)CC2)CN1Cc1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-4-[4-(thiophen-3-ylmethyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
The InChIKey is GZYSUJKDFRCXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O2S/c23-20-4-2-17(3-5-20)14-26-15-19(12-21(26)27)22(28)25-8-1-7-24(9-10-25)13-18-6-11-29-16-18/h2-6,11,16,19H,1,7-10,12-15H2.
What are the key properties of 1-[(4-chlorophenyl)methyl]-4-[4-(thiophen-3-ylmethyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
1-[(4-chlorophenyl)methyl]-4-[4-(thiophen-3-ylmethyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one has a molecular weight of 431.99 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-4-[4-(thiophen-3-ylmethyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 23854510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).