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

C23H22N4O3S2 — CID 34368407

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

N-benzyl-N-(furan-2-ylmethyl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 34368407) has the molecular formula C23H22N4O3S2 and a molecular weight of 466.59 g/mol. Its IUPAC name is N-benzyl-N-(furan-2-ylmethyl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-benzyl-N-(furan-2-ylmethyl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
• PubChem CID: 34368407
• Molecular Formula: C23H22N4O3S2
• Molecular Weight: 466.59 g/mol
• Exact Mass: 466.11
• IUPAC Name: N-benzyl-N-(furan-2-ylmethyl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
• SMILES: COc1ccccc1Nc1nnc(SCC(=O)N(Cc2ccccc2)Cc2ccco2)s1
• InChI: InChI=1S/C23H22N4O3S2/c1-29-20-12-6-5-11-19(20)24-22-25-26-23(32-22)31-16-21(28)27(15-18-10-7-13-30-18)14-17-8-3-2-4-9-17/h2-13H,14-16H2,1H3,(H,24,25)
• InChIKey: GFTRUCSGYCIYCT-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 80.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.59
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-benzyl-N-(furan-2-ylmethyl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 34368407) is N-benzyl-N-(furan-2-ylmethyl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-benzyl-N-(furan-2-ylmethyl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is COc1ccccc1Nc1nnc(SCC(=O)N(Cc2ccccc2)Cc2ccco2)s1.

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

The InChIKey is GFTRUCSGYCIYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3S2/c1-29-20-12-6-5-11-19(20)24-22-25-26-23(32-22)31-16-21(28)27(15-18-10-7-13-30-18)14-17-8-3-2-4-9-17/h2-13H,14-16H2,1H3,(H,24,25).

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

N-benzyl-N-(furan-2-ylmethyl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 466.59 g/mol, XLogP of 5.20, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-N-(furan-2-ylmethyl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 34368407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).