N-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]-5-[(2,5-dimethylphenoxy)sulfinylamino]-2-(2-hexyldecoxy)benzamide

C41H62N6O4S — CID 18336405

About N-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]-5-[(2,5-dimethylphenoxy)sulfinylamino]-2-(2-hexyldecoxy)benzamide

N-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]-5-[(2,5-dimethylphenoxy)sulfinylamino]-2-(2-hexyldecoxy)benzamide (PubChem CID 18336405) has the molecular formula C41H62N6O4S and a molecular weight of 735.05 g/mol. Its IUPAC name is N-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]-5-[(2,5-dimethylphenoxy)sulfinylamino]-2-(2-hexyldecoxy)benzamide.

Molecular Properties

• Compound Name: N-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]-5-[(2,5-dimethylphenoxy)sulfinylamino]-2-(2-hexyldecoxy)benzamide
• PubChem CID: 18336405
• Molecular Formula: C41H62N6O4S
• Molecular Weight: 735.05 g/mol
• Exact Mass: 734.46
• IUPAC Name: N-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]-5-[(2,5-dimethylphenoxy)sulfinylamino]-2-(2-hexyldecoxy)benzamide
• SMILES: CCCCCCCCC(CCCCCC)COc1ccc(NS(=O)Oc2cc(C)ccc2C)cc1C(=O)NC(C)c1nnc2cc(C(C)(C)C)[nH]n12
• InChI: InChI=1S/C41H62N6O4S/c1-9-11-13-15-16-18-20-32(19-17-14-12-10-2)28-50-35-24-23-33(46-52(49)51-36-25-29(3)21-22-30(36)4)26-34(35)40(48)42-31(5)39-44-43-38-27-37(41(6,7)8)45-47(38)39/h21-27,31-32,45-46H,9-20,28H2,1-8H3,(H,42,48)
• InChIKey: WVDKBUBVYDKSEW-UHFFFAOYSA-N
• XLogP: 10.25
• TPSA: 122.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 22
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.05
LogP ≤ 5	10.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]-5-[(2,5-dimethylphenoxy)sulfinylamino]-2-(2-hexyldecoxy)benzamide?

The IUPAC name of N-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]-5-[(2,5-dimethylphenoxy)sulfinylamino]-2-(2-hexyldecoxy)benzamide (CID 18336405) is N-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]-5-[(2,5-dimethylphenoxy)sulfinylamino]-2-(2-hexyldecoxy)benzamide.

What is the SMILES notation for N-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]-5-[(2,5-dimethylphenoxy)sulfinylamino]-2-(2-hexyldecoxy)benzamide?

The canonical SMILES for N-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]-5-[(2,5-dimethylphenoxy)sulfinylamino]-2-(2-hexyldecoxy)benzamide is CCCCCCCCC(CCCCCC)COc1ccc(NS(=O)Oc2cc(C)ccc2C)cc1C(=O)NC(C)c1nnc2cc(C(C)(C)C)[nH]n12.

What is the InChIKey of N-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]-5-[(2,5-dimethylphenoxy)sulfinylamino]-2-(2-hexyldecoxy)benzamide?

The InChIKey is WVDKBUBVYDKSEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H62N6O4S/c1-9-11-13-15-16-18-20-32(19-17-14-12-10-2)28-50-35-24-23-33(46-52(49)51-36-25-29(3)21-22-30(36)4)26-34(35)40(48)42-31(5)39-44-43-38-27-37(41(6,7)8)45-47(38)39/h21-27,31-32,45-46H,9-20,28H2,1-8H3,(H,42,48).

What are the key properties of N-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]-5-[(2,5-dimethylphenoxy)sulfinylamino]-2-(2-hexyldecoxy)benzamide?

N-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]-5-[(2,5-dimethylphenoxy)sulfinylamino]-2-(2-hexyldecoxy)benzamide has a molecular weight of 735.05 g/mol, XLogP of 10.25, 22 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]-5-[(2,5-dimethylphenoxy)sulfinylamino]-2-(2-hexyldecoxy)benzamide is sourced from PubChem (CID 18336405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).