4-methyl-N-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide

C16H18N4O2S2 — CID 171989597

About 4-methyl-N-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide

4-methyl-N-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 171989597) has the molecular formula C16H18N4O2S2 and a molecular weight of 362.48 g/mol. Its IUPAC name is 4-methyl-N-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-methyl-N-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
• PubChem CID: 171989597
• Molecular Formula: C16H18N4O2S2
• Molecular Weight: 362.48 g/mol
• Exact Mass: 362.09
• IUPAC Name: 4-methyl-N-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
• SMILES: Cc1ccc(C(=O)Nc2nnc(SCC(=O)N3CCCC3)s2)cc1
• InChI: InChI=1S/C16H18N4O2S2/c1-11-4-6-12(7-5-11)14(22)17-15-18-19-16(24-15)23-10-13(21)20-8-2-3-9-20/h4-7H,2-3,8-10H2,1H3,(H,17,18,22)
• InChIKey: UVGOKJZNZXBFPA-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 75.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	362.48
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?

The IUPAC name of 4-methyl-N-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (CID 171989597) is 4-methyl-N-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.

What is the SMILES notation for 4-methyl-N-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?

The canonical SMILES for 4-methyl-N-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is Cc1ccc(C(=O)Nc2nnc(SCC(=O)N3CCCC3)s2)cc1.

What is the InChIKey of 4-methyl-N-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?

The InChIKey is UVGOKJZNZXBFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2S2/c1-11-4-6-12(7-5-11)14(22)17-15-18-19-16(24-15)23-10-13(21)20-8-2-3-9-20/h4-7H,2-3,8-10H2,1H3,(H,17,18,22).

What are the key properties of 4-methyl-N-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?

4-methyl-N-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 362.48 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 171989597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).