2-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide

C28H26IN7OS3 — CID 17337364

About 2-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide

2-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 17337364) has the molecular formula C28H26IN7OS3 and a molecular weight of 699.67 g/mol. Its IUPAC name is 2-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
• PubChem CID: 17337364
• Molecular Formula: C28H26IN7OS3
• Molecular Weight: 699.67 g/mol
• Exact Mass: 699.04
• IUPAC Name: 2-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
• SMILES: O=C(CSc1nnc(CNc2ccc(I)cc2)n1-c1ccccc1)Nc1nnc(SCCCc2ccccc2)s1
• InChI: InChI=1S/C28H26IN7OS3/c29-21-13-15-22(16-14-21)30-18-24-32-34-27(36(24)23-11-5-2-6-12-23)39-19-25(37)31-26-33-35-28(40-26)38-17-7-10-20-8-3-1-4-9-20/h1-6,8-9,11-16,30H,7,10,17-19H2,(H,31,33,37)
• InChIKey: FUAFTQVHZMLMNR-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 97.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.67
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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 2-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide?

The IUPAC name of 2-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide (CID 17337364) is 2-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide.

What is the SMILES notation for 2-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide?

The canonical SMILES for 2-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide is O=C(CSc1nnc(CNc2ccc(I)cc2)n1-c1ccccc1)Nc1nnc(SCCCc2ccccc2)s1.

What is the InChIKey of 2-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide?

The InChIKey is FUAFTQVHZMLMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26IN7OS3/c29-21-13-15-22(16-14-21)30-18-24-32-34-27(36(24)23-11-5-2-6-12-23)39-19-25(37)31-26-33-35-28(40-26)38-17-7-10-20-8-3-1-4-9-20/h1-6,8-9,11-16,30H,7,10,17-19H2,(H,31,33,37).

What are the key properties of 2-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide?

2-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 699.67 g/mol, XLogP of 6.79, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 17337364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).