2-[[5-(2-cyclohexylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide

C29H33N5OS2 — CID 17303409

About 2-[[5-(2-cyclohexylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide

2-[[5-(2-cyclohexylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide (PubChem CID 17303409) has the molecular formula C29H33N5OS2 and a molecular weight of 531.75 g/mol. Its IUPAC name is 2-[[5-(2-cyclohexylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[[5-(2-cyclohexylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
• PubChem CID: 17303409
• Molecular Formula: C29H33N5OS2
• Molecular Weight: 531.75 g/mol
• Exact Mass: 531.21
• IUPAC Name: 2-[[5-(2-cyclohexylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
• SMILES: C=CCn1c(CCC2CCCCC2)nnc1SCC(=O)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1
• InChI: InChI=1S/C29H33N5OS2/c1-3-17-34-26(16-10-21-7-5-4-6-8-21)32-33-29(34)36-19-27(35)30-23-13-11-22(12-14-23)28-31-24-15-9-20(2)18-25(24)37-28/h3,9,11-15,18,21H,1,4-8,10,16-17,19H2,2H3,(H,30,35)
• InChIKey: LERLUFOOMBACTP-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 72.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.75
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-cyclohexylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide?

The IUPAC name of 2-[[5-(2-cyclohexylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide (CID 17303409) is 2-[[5-(2-cyclohexylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide.

What is the SMILES notation for 2-[[5-(2-cyclohexylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide?

The canonical SMILES for 2-[[5-(2-cyclohexylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide is C=CCn1c(CCC2CCCCC2)nnc1SCC(=O)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1.

What is the InChIKey of 2-[[5-(2-cyclohexylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide?

The InChIKey is LERLUFOOMBACTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5OS2/c1-3-17-34-26(16-10-21-7-5-4-6-8-21)32-33-29(34)36-19-27(35)30-23-13-11-22(12-14-23)28-31-24-15-9-20(2)18-25(24)37-28/h3,9,11-15,18,21H,1,4-8,10,16-17,19H2,2H3,(H,30,35).

What are the key properties of 2-[[5-(2-cyclohexylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide?

2-[[5-(2-cyclohexylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide has a molecular weight of 531.75 g/mol, XLogP of 7.29, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(2-cyclohexylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide is sourced from PubChem (CID 17303409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).