(3S)-3-benzyl-4-(5-methyl-1,2-thiazole-3-carbonyl)-1,4-diazepan-2-one

C17H19N3O2S — CID 164632682

IUPAC(3S)-3-benzyl-4-(5-methyl-1,2-thiazole-3-carbonyl)-1,4-diazepan-2-one
SMILESCc1cc(C(=O)N2CCCNC(=O)[C@@H]2Cc2ccccc2)ns1
InChIInChI=1S/C17H19N3O2S/c1-12-10-14(19-23-12)17(22)20-9-5-8-18-16(21)15(20)11-13-6-3-2-4-7-13/h2-4,6-7,10,15H,5,8-9,11H2,1H3,(H,18,21)/t15-/m0/s1
InChIKeyBPZIHIMVOXGDFV-HNNXBMFYSA-N
MW329.43 g/mol
LogP2.02
Rot. Bonds3

About (3S)-3-benzyl-4-(5-methyl-1,2-thiazole-3-carbonyl)-1,4-diazepan-2-one

(3S)-3-benzyl-4-(5-methyl-1,2-thiazole-3-carbonyl)-1,4-diazepan-2-one (PubChem CID 164632682) has the molecular formula C17H19N3O2S and a molecular weight of 329.43 g/mol. Its IUPAC name is (3S)-3-benzyl-4-(5-methyl-1,2-thiazole-3-carbonyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name(3S)-3-benzyl-4-(5-methyl-1,2-thiazole-3-carbonyl)-1,4-diazepan-2-one
PubChem CID164632682
Molecular FormulaC17H19N3O2S
Molecular Weight329.43 g/mol
Exact Mass329.12
IUPAC Name(3S)-3-benzyl-4-(5-methyl-1,2-thiazole-3-carbonyl)-1,4-diazepan-2-one
SMILESCc1cc(C(=O)N2CCCNC(=O)[C@@H]2Cc2ccccc2)ns1
InChIInChI=1S/C17H19N3O2S/c1-12-10-14(19-23-12)17(22)20-9-5-8-18-16(21)15(20)11-13-6-3-2-4-7-13/h2-4,6-7,10,15H,5,8-9,11H2,1H3,(H,18,21)/t15-/m0/s1
InChIKeyBPZIHIMVOXGDFV-HNNXBMFYSA-N
XLogP2.02
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-3-benzyl-4-(5-methyl-1,2-thiazole-3-carbonyl)-1,4-diazepan-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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-benzyl-4-(5-methyl-1,2-thiazole-3-carbonyl)-1,4-diazepan-2-one?
The IUPAC name of (3S)-3-benzyl-4-(5-methyl-1,2-thiazole-3-carbonyl)-1,4-diazepan-2-one (CID 164632682) is (3S)-3-benzyl-4-(5-methyl-1,2-thiazole-3-carbonyl)-1,4-diazepan-2-one.
What is the SMILES notation for (3S)-3-benzyl-4-(5-methyl-1,2-thiazole-3-carbonyl)-1,4-diazepan-2-one?
The canonical SMILES for (3S)-3-benzyl-4-(5-methyl-1,2-thiazole-3-carbonyl)-1,4-diazepan-2-one is Cc1cc(C(=O)N2CCCNC(=O)[C@@H]2Cc2ccccc2)ns1.
What is the InChIKey of (3S)-3-benzyl-4-(5-methyl-1,2-thiazole-3-carbonyl)-1,4-diazepan-2-one?
The InChIKey is BPZIHIMVOXGDFV-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H19N3O2S/c1-12-10-14(19-23-12)17(22)20-9-5-8-18-16(21)15(20)11-13-6-3-2-4-7-13/h2-4,6-7,10,15H,5,8-9,11H2,1H3,(H,18,21)/t15-/m0/s1.
What are the key properties of (3S)-3-benzyl-4-(5-methyl-1,2-thiazole-3-carbonyl)-1,4-diazepan-2-one?
(3S)-3-benzyl-4-(5-methyl-1,2-thiazole-3-carbonyl)-1,4-diazepan-2-one has a molecular weight of 329.43 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-benzyl-4-(5-methyl-1,2-thiazole-3-carbonyl)-1,4-diazepan-2-one is sourced from PubChem (CID 164632682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).