N-[2-[[4-(5-methylsulfonylpentyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazol-5-yl]benzamide

C22H23N5O3S4 — CID 18708083

About N-[2-[[4-(5-methylsulfonylpentyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazol-5-yl]benzamide

N-[2-[[4-(5-methylsulfonylpentyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazol-5-yl]benzamide (PubChem CID 18708083) has the molecular formula C22H23N5O3S4 and a molecular weight of 533.73 g/mol. Its IUPAC name is N-[2-[[4-(5-methylsulfonylpentyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazol-5-yl]benzamide.

Molecular Properties

• Compound Name: N-[2-[[4-(5-methylsulfonylpentyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazol-5-yl]benzamide
• PubChem CID: 18708083
• Molecular Formula: C22H23N5O3S4
• Molecular Weight: 533.73 g/mol
• Exact Mass: 533.07
• IUPAC Name: N-[2-[[4-(5-methylsulfonylpentyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazol-5-yl]benzamide
• SMILES: CS(=O)(=O)CCCCCn1c(Sc2ncc(NC(=O)c3ccccc3)s2)nnc1-c1cccs1
• InChI: InChI=1S/C22H23N5O3S4/c1-34(29,30)14-7-3-6-12-27-19(17-11-8-13-31-17)25-26-21(27)33-22-23-15-18(32-22)24-20(28)16-9-4-2-5-10-16/h2,4-5,8-11,13,15H,3,6-7,12,14H2,1H3,(H,24,28)
• InChIKey: RONIGFWPAPKOHV-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 106.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.73
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-(5-methylsulfonylpentyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazol-5-yl]benzamide?

The IUPAC name of N-[2-[[4-(5-methylsulfonylpentyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazol-5-yl]benzamide (CID 18708083) is N-[2-[[4-(5-methylsulfonylpentyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazol-5-yl]benzamide.

What is the SMILES notation for N-[2-[[4-(5-methylsulfonylpentyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazol-5-yl]benzamide?

The canonical SMILES for N-[2-[[4-(5-methylsulfonylpentyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazol-5-yl]benzamide is CS(=O)(=O)CCCCCn1c(Sc2ncc(NC(=O)c3ccccc3)s2)nnc1-c1cccs1.

What is the InChIKey of N-[2-[[4-(5-methylsulfonylpentyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazol-5-yl]benzamide?

The InChIKey is RONIGFWPAPKOHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3S4/c1-34(29,30)14-7-3-6-12-27-19(17-11-8-13-31-17)25-26-21(27)33-22-23-15-18(32-22)24-20(28)16-9-4-2-5-10-16/h2,4-5,8-11,13,15H,3,6-7,12,14H2,1H3,(H,24,28).

What are the key properties of N-[2-[[4-(5-methylsulfonylpentyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazol-5-yl]benzamide?

N-[2-[[4-(5-methylsulfonylpentyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazol-5-yl]benzamide has a molecular weight of 533.73 g/mol, XLogP of 5.08, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-(5-methylsulfonylpentyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazol-5-yl]benzamide is sourced from PubChem (CID 18708083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).