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

C21H25ClN4O2S — CID 23941248

IUPAC1-[(4-chlorophenyl)methyl]-4-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
SMILESO=C1CC(C(=O)N2CCCN(Cc3nccs3)CC2)CN1Cc1ccc(Cl)cc1
InChIInChI=1S/C21H25ClN4O2S/c22-18-4-2-16(3-5-18)13-26-14-17(12-20(26)27)21(28)25-8-1-7-24(9-10-25)15-19-23-6-11-29-19/h2-6,11,17H,1,7-10,12-15H2
InChIKeyASNCFXNAXQXOKE-UHFFFAOYSA-N
MW432.98 g/mol
LogP2.88
Rot. Bonds5

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

1-[(4-chlorophenyl)methyl]-4-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one (PubChem CID 23941248) has the molecular formula C21H25ClN4O2S and a molecular weight of 432.98 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-4-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-4-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
PubChem CID23941248
Molecular FormulaC21H25ClN4O2S
Molecular Weight432.98 g/mol
Exact Mass432.14
IUPAC Name1-[(4-chlorophenyl)methyl]-4-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
SMILESO=C1CC(C(=O)N2CCCN(Cc3nccs3)CC2)CN1Cc1ccc(Cl)cc1
InChIInChI=1S/C21H25ClN4O2S/c22-18-4-2-16(3-5-18)13-26-14-17(12-20(26)27)21(28)25-8-1-7-24(9-10-25)15-19-23-6-11-29-19/h2-6,11,17H,1,7-10,12-15H2
InChIKeyASNCFXNAXQXOKE-UHFFFAOYSA-N
XLogP2.88
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.98
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(4-chlorophenyl)methyl]-4-[4-(1,3-thiazol-2-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-(thiophen-3-ylmethyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 23854510
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
4-(4-acetyl-1,4-diazepane-1-carbonyl)-1-benzylpyrrolidin-2-one
CID 56807347
1-benzyl-4-[4-(thiophene-2-carbonyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 108546308
1-(2-methoxyethyl)-4-[4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 50980050
4-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-1-[(4-chlorophenyl)methyl]pyrrolidin-2-one
CID 42656101
(4S)-1-(pyridin-2-ylmethyl)-4-[4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 97130441
3-(4-chlorophenyl)sulfanyl-1-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one
CID 3680879
1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 2739200
(4S)-4-(4-phenyl-1,4-diazepane-1-carbonyl)-1-(pyridin-4-ylmethyl)pyrrolidin-2-one
CID 97196301
(4R)-4-(4-benzylpiperazine-1-carbonyl)-1-[(2-chlorophenyl)methyl]pyrrolidin-2-one
CID 25362673

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-4-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-4-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one (CID 23941248) is 1-[(4-chlorophenyl)methyl]-4-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-4-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-4-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one is O=C1CC(C(=O)N2CCCN(Cc3nccs3)CC2)CN1Cc1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-4-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
The InChIKey is ASNCFXNAXQXOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O2S/c22-18-4-2-16(3-5-18)13-26-14-17(12-20(26)27)21(28)25-8-1-7-24(9-10-25)15-19-23-6-11-29-19/h2-6,11,17H,1,7-10,12-15H2.
What are the key properties of 1-[(4-chlorophenyl)methyl]-4-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
1-[(4-chlorophenyl)methyl]-4-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one has a molecular weight of 432.98 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-4-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 23941248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).