2-benzylsulfanyl-N-[5-[2-(4-butylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide

C23H26N4O2S3 — CID 44956963

About 2-benzylsulfanyl-N-[5-[2-(4-butylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide

2-benzylsulfanyl-N-[5-[2-(4-butylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 44956963) has the molecular formula C23H26N4O2S3 and a molecular weight of 486.69 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-[5-[2-(4-butylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-benzylsulfanyl-N-[5-[2-(4-butylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
• PubChem CID: 44956963
• Molecular Formula: C23H26N4O2S3
• Molecular Weight: 486.69 g/mol
• Exact Mass: 486.12
• IUPAC Name: 2-benzylsulfanyl-N-[5-[2-(4-butylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
• SMILES: CCCCc1ccc(NC(=O)CSc2nnc(NC(=O)CSCc3ccccc3)s2)cc1
• InChI: InChI=1S/C23H26N4O2S3/c1-2-3-7-17-10-12-19(13-11-17)24-21(29)16-31-23-27-26-22(32-23)25-20(28)15-30-14-18-8-5-4-6-9-18/h4-6,8-13H,2-3,7,14-16H2,1H3,(H,24,29)(H,25,26,28)
• InChIKey: BBEFRZXTQKZZEC-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 83.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.69
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 2-benzylsulfanyl-N-[5-[2-(4-butylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide?

The IUPAC name of 2-benzylsulfanyl-N-[5-[2-(4-butylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide (CID 44956963) is 2-benzylsulfanyl-N-[5-[2-(4-butylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide.

What is the SMILES notation for 2-benzylsulfanyl-N-[5-[2-(4-butylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide?

The canonical SMILES for 2-benzylsulfanyl-N-[5-[2-(4-butylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide is CCCCc1ccc(NC(=O)CSc2nnc(NC(=O)CSCc3ccccc3)s2)cc1.

What is the InChIKey of 2-benzylsulfanyl-N-[5-[2-(4-butylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide?

The InChIKey is BBEFRZXTQKZZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2S3/c1-2-3-7-17-10-12-19(13-11-17)24-21(29)16-31-23-27-26-22(32-23)25-20(28)15-30-14-18-8-5-4-6-9-18/h4-6,8-13H,2-3,7,14-16H2,1H3,(H,24,29)(H,25,26,28).

What are the key properties of 2-benzylsulfanyl-N-[5-[2-(4-butylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide?

2-benzylsulfanyl-N-[5-[2-(4-butylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 486.69 g/mol, XLogP of 5.48, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzylsulfanyl-N-[5-[2-(4-butylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 44956963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).