N-[[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-piperidin-1-ylsulfonylbenzamide

C28H32N8O4S4 — CID 43948109

About N-[[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-piperidin-1-ylsulfonylbenzamide

N-[[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-piperidin-1-ylsulfonylbenzamide (PubChem CID 43948109) has the molecular formula C28H32N8O4S4 and a molecular weight of 672.88 g/mol. Its IUPAC name is N-[[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

• Compound Name: N-[[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-piperidin-1-ylsulfonylbenzamide
• PubChem CID: 43948109
• Molecular Formula: C28H32N8O4S4
• Molecular Weight: 672.88 g/mol
• Exact Mass: 672.14
• IUPAC Name: N-[[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-piperidin-1-ylsulfonylbenzamide
• SMILES: CCSc1nnc(NC(=O)CSc2nnc(CNC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)n2-c2cccc(C)c2)s1
• InChI: InChI=1S/C28H32N8O4S4/c1-3-41-28-34-32-26(43-28)30-24(37)18-42-27-33-31-23(36(27)21-9-7-8-19(2)16-21)17-29-25(38)20-10-12-22(13-11-20)44(39,40)35-14-5-4-6-15-35/h7-13,16H,3-6,14-15,17-18H2,1-2H3,(H,29,38)(H,30,32,37)
• InChIKey: VZLKIZRJKFJOHR-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 152.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.88
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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-[[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-piperidin-1-ylsulfonylbenzamide?

The IUPAC name of N-[[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-piperidin-1-ylsulfonylbenzamide (CID 43948109) is N-[[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-piperidin-1-ylsulfonylbenzamide.

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

The canonical SMILES for N-[[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-piperidin-1-ylsulfonylbenzamide is CCSc1nnc(NC(=O)CSc2nnc(CNC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)n2-c2cccc(C)c2)s1.

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

The InChIKey is VZLKIZRJKFJOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N8O4S4/c1-3-41-28-34-32-26(43-28)30-24(37)18-42-27-33-31-23(36(27)21-9-7-8-19(2)16-21)17-29-25(38)20-10-12-22(13-11-20)44(39,40)35-14-5-4-6-15-35/h7-13,16H,3-6,14-15,17-18H2,1-2H3,(H,29,38)(H,30,32,37).

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

N-[[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-piperidin-1-ylsulfonylbenzamide has a molecular weight of 672.88 g/mol, XLogP of 4.37, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 43948109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).