4-butoxy-N-[[4-(2,5-dimethoxyphenyl)-5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide

C32H37N5O5S — CID 44912656

About 4-butoxy-N-[[4-(2,5-dimethoxyphenyl)-5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide

4-butoxy-N-[[4-(2,5-dimethoxyphenyl)-5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 44912656) has the molecular formula C32H37N5O5S and a molecular weight of 603.75 g/mol. Its IUPAC name is 4-butoxy-N-[[4-(2,5-dimethoxyphenyl)-5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 4-butoxy-N-[[4-(2,5-dimethoxyphenyl)-5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
• PubChem CID: 44912656
• Molecular Formula: C32H37N5O5S
• Molecular Weight: 603.75 g/mol
• Exact Mass: 603.25
• IUPAC Name: 4-butoxy-N-[[4-(2,5-dimethoxyphenyl)-5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
• SMILES: CCCCOc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3cc(C)ccc3C)n2-c2cc(OC)ccc2OC)cc1
• InChI: InChI=1S/C32H37N5O5S/c1-6-7-16-42-24-12-10-23(11-13-24)31(39)33-19-29-35-36-32(37(29)27-18-25(40-4)14-15-28(27)41-5)43-20-30(38)34-26-17-21(2)8-9-22(26)3/h8-15,17-18H,6-7,16,19-20H2,1-5H3,(H,33,39)(H,34,38)
• InChIKey: RHEPSVPKUQPAOG-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 116.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.75
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-[[4-(2,5-dimethoxyphenyl)-5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?

The IUPAC name of 4-butoxy-N-[[4-(2,5-dimethoxyphenyl)-5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide (CID 44912656) is 4-butoxy-N-[[4-(2,5-dimethoxyphenyl)-5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide.

What is the SMILES notation for 4-butoxy-N-[[4-(2,5-dimethoxyphenyl)-5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?

The canonical SMILES for 4-butoxy-N-[[4-(2,5-dimethoxyphenyl)-5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide is CCCCOc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3cc(C)ccc3C)n2-c2cc(OC)ccc2OC)cc1.

What is the InChIKey of 4-butoxy-N-[[4-(2,5-dimethoxyphenyl)-5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?

The InChIKey is RHEPSVPKUQPAOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N5O5S/c1-6-7-16-42-24-12-10-23(11-13-24)31(39)33-19-29-35-36-32(37(29)27-18-25(40-4)14-15-28(27)41-5)43-20-30(38)34-26-17-21(2)8-9-22(26)3/h8-15,17-18H,6-7,16,19-20H2,1-5H3,(H,33,39)(H,34,38).

What are the key properties of 4-butoxy-N-[[4-(2,5-dimethoxyphenyl)-5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?

4-butoxy-N-[[4-(2,5-dimethoxyphenyl)-5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 603.75 g/mol, XLogP of 5.74, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butoxy-N-[[4-(2,5-dimethoxyphenyl)-5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 44912656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).