N-(4-butyl-2-methylphenyl)-2-[[5-[(2-chloroacetyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C17H21ClN4O2S2 — CID 2782283

About N-(4-butyl-2-methylphenyl)-2-[[5-[(2-chloroacetyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N-(4-butyl-2-methylphenyl)-2-[[5-[(2-chloroacetyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 2782283) has the molecular formula C17H21ClN4O2S2 and a molecular weight of 412.97 g/mol. Its IUPAC name is N-(4-butyl-2-methylphenyl)-2-[[5-[(2-chloroacetyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(4-butyl-2-methylphenyl)-2-[[5-[(2-chloroacetyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
• PubChem CID: 2782283
• Molecular Formula: C17H21ClN4O2S2
• Molecular Weight: 412.97 g/mol
• Exact Mass: 412.08
• IUPAC Name: N-(4-butyl-2-methylphenyl)-2-[[5-[(2-chloroacetyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
• SMILES: CCCCc1ccc(NC(=O)CSc2nnc(NC(=O)CCl)s2)c(C)c1
• InChI: InChI=1S/C17H21ClN4O2S2/c1-3-4-5-12-6-7-13(11(2)8-12)19-15(24)10-25-17-22-21-16(26-17)20-14(23)9-18/h6-8H,3-5,9-10H2,1-2H3,(H,19,24)(H,20,21,23)
• InChIKey: WFPKNBAHOXFVOO-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 83.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.97
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-butyl-2-methylphenyl)-2-[[5-[(2-chloroacetyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The IUPAC name of N-(4-butyl-2-methylphenyl)-2-[[5-[(2-chloroacetyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 2782283) is N-(4-butyl-2-methylphenyl)-2-[[5-[(2-chloroacetyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(4-butyl-2-methylphenyl)-2-[[5-[(2-chloroacetyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The canonical SMILES for N-(4-butyl-2-methylphenyl)-2-[[5-[(2-chloroacetyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is CCCCc1ccc(NC(=O)CSc2nnc(NC(=O)CCl)s2)c(C)c1.

What is the InChIKey of N-(4-butyl-2-methylphenyl)-2-[[5-[(2-chloroacetyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The InChIKey is WFPKNBAHOXFVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O2S2/c1-3-4-5-12-6-7-13(11(2)8-12)19-15(24)10-25-17-22-21-16(26-17)20-14(23)9-18/h6-8H,3-5,9-10H2,1-2H3,(H,19,24)(H,20,21,23).

What are the key properties of N-(4-butyl-2-methylphenyl)-2-[[5-[(2-chloroacetyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

N-(4-butyl-2-methylphenyl)-2-[[5-[(2-chloroacetyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 412.97 g/mol, XLogP of 4.10, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-butyl-2-methylphenyl)-2-[[5-[(2-chloroacetyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 2782283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).