2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]acetamide

C18H17N7O4S3 — CID 55978263

About 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]acetamide

2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 55978263) has the molecular formula C18H17N7O4S3 and a molecular weight of 491.58 g/mol. Its IUPAC name is 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]acetamide
• PubChem CID: 55978263
• Molecular Formula: C18H17N7O4S3
• Molecular Weight: 491.58 g/mol
• Exact Mass: 491.05
• IUPAC Name: 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]acetamide
• SMILES: CS(=O)(=O)Nc1nnc(NC(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)s1
• InChI: InChI=1S/C18H17N7O4S3/c1-32(27,28)24-17-22-21-16(31-17)19-14(26)11-30-18-23-20-15(13-8-5-9-29-13)25(18)10-12-6-3-2-4-7-12/h2-9H,10-11H2,1H3,(H,22,24)(H,19,21,26)
• InChIKey: VFXDYNRXTVKZRH-UHFFFAOYSA-N
• XLogP: 2.54
• TPSA: 144.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.58
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]acetamide?

The IUPAC name of 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]acetamide (CID 55978263) is 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]acetamide.

What is the SMILES notation for 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]acetamide?

The canonical SMILES for 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]acetamide is CS(=O)(=O)Nc1nnc(NC(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)s1.

What is the InChIKey of 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]acetamide?

The InChIKey is VFXDYNRXTVKZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N7O4S3/c1-32(27,28)24-17-22-21-16(31-17)19-14(26)11-30-18-23-20-15(13-8-5-9-29-13)25(18)10-12-6-3-2-4-7-12/h2-9H,10-11H2,1H3,(H,22,24)(H,19,21,26).

What are the key properties of 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]acetamide?

2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 491.58 g/mol, XLogP of 2.54, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 55978263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).