N-[[4-(3,4-dichlorophenyl)-5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide

C20H17Cl2N7O3S3 — CID 3490647

About N-[[4-(3,4-dichlorophenyl)-5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide

N-[[4-(3,4-dichlorophenyl)-5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide (PubChem CID 3490647) has the molecular formula C20H17Cl2N7O3S3 and a molecular weight of 570.51 g/mol. Its IUPAC name is N-[[4-(3,4-dichlorophenyl)-5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[[4-(3,4-dichlorophenyl)-5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
• PubChem CID: 3490647
• Molecular Formula: C20H17Cl2N7O3S3
• Molecular Weight: 570.51 g/mol
• Exact Mass: 568.99
• IUPAC Name: N-[[4-(3,4-dichlorophenyl)-5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
• SMILES: CCSc1nnc(NC(=O)CSc2nnc(CNC(=O)c3ccco3)n2-c2ccc(Cl)c(Cl)c2)s1
• InChI: InChI=1S/C20H17Cl2N7O3S3/c1-2-33-20-28-26-18(35-20)24-16(30)10-34-19-27-25-15(9-23-17(31)14-4-3-7-32-14)29(19)11-5-6-12(21)13(22)8-11/h3-8H,2,9-10H2,1H3,(H,23,31)(H,24,26,30)
• InChIKey: AWAZKPUXGVSCHR-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 127.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.51
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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 N-[[4-(3,4-dichlorophenyl)-5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?

The IUPAC name of N-[[4-(3,4-dichlorophenyl)-5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide (CID 3490647) is N-[[4-(3,4-dichlorophenyl)-5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide.

What is the SMILES notation for N-[[4-(3,4-dichlorophenyl)-5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?

The canonical SMILES for N-[[4-(3,4-dichlorophenyl)-5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide is CCSc1nnc(NC(=O)CSc2nnc(CNC(=O)c3ccco3)n2-c2ccc(Cl)c(Cl)c2)s1.

What is the InChIKey of N-[[4-(3,4-dichlorophenyl)-5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?

The InChIKey is AWAZKPUXGVSCHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N7O3S3/c1-2-33-20-28-26-18(35-20)24-16(30)10-34-19-27-25-15(9-23-17(31)14-4-3-7-32-14)29(19)11-5-6-12(21)13(22)8-11/h3-8H,2,9-10H2,1H3,(H,23,31)(H,24,26,30).

What are the key properties of N-[[4-(3,4-dichlorophenyl)-5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?

N-[[4-(3,4-dichlorophenyl)-5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide has a molecular weight of 570.51 g/mol, XLogP of 4.79, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(3,4-dichlorophenyl)-5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide is sourced from PubChem (CID 3490647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).