N-[4-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(3,4-dimethylphenyl)acetamide

C26H27N5OS2 — CID 55665024

About N-[4-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(3,4-dimethylphenyl)acetamide

N-[4-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(3,4-dimethylphenyl)acetamide (PubChem CID 55665024) has the molecular formula C26H27N5OS2 and a molecular weight of 489.67 g/mol. Its IUPAC name is N-[4-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(3,4-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: N-[4-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(3,4-dimethylphenyl)acetamide
• PubChem CID: 55665024
• Molecular Formula: C26H27N5OS2
• Molecular Weight: 489.67 g/mol
• Exact Mass: 489.17
• IUPAC Name: N-[4-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(3,4-dimethylphenyl)acetamide
• SMILES: C=CCn1c(Cc2ccccc2)nnc1SCc1csc(N(C(C)=O)c2ccc(C)c(C)c2)n1
• InChI: InChI=1S/C26H27N5OS2/c1-5-13-30-24(15-21-9-7-6-8-10-21)28-29-26(30)34-17-22-16-33-25(27-22)31(20(4)32)23-12-11-18(2)19(3)14-23/h5-12,14,16H,1,13,15,17H2,2-4H3
• InChIKey: QERHFOOJDQNVSR-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 63.91 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.67
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	0
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 N-[4-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(3,4-dimethylphenyl)acetamide?

The IUPAC name of N-[4-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(3,4-dimethylphenyl)acetamide (CID 55665024) is N-[4-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(3,4-dimethylphenyl)acetamide.

What is the SMILES notation for N-[4-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(3,4-dimethylphenyl)acetamide?

The canonical SMILES for N-[4-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(3,4-dimethylphenyl)acetamide is C=CCn1c(Cc2ccccc2)nnc1SCc1csc(N(C(C)=O)c2ccc(C)c(C)c2)n1.

What is the InChIKey of N-[4-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(3,4-dimethylphenyl)acetamide?

The InChIKey is QERHFOOJDQNVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5OS2/c1-5-13-30-24(15-21-9-7-6-8-10-21)28-29-26(30)34-17-22-16-33-25(27-22)31(20(4)32)23-12-11-18(2)19(3)14-23/h5-12,14,16H,1,13,15,17H2,2-4H3.

What are the key properties of N-[4-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(3,4-dimethylphenyl)acetamide?

N-[4-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(3,4-dimethylphenyl)acetamide has a molecular weight of 489.67 g/mol, XLogP of 6.11, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(3,4-dimethylphenyl)acetamide is sourced from PubChem (CID 55665024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).