N-(2,6-dimethylphenyl)-2-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C23H27N5O4S2 — CID 1140765

About N-(2,6-dimethylphenyl)-2-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2,6-dimethylphenyl)-2-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 1140765) has the molecular formula C23H27N5O4S2 and a molecular weight of 501.63 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(2,6-dimethylphenyl)-2-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 1140765
• Molecular Formula: C23H27N5O4S2
• Molecular Weight: 501.63 g/mol
• Exact Mass: 501.15
• IUPAC Name: N-(2,6-dimethylphenyl)-2-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: Cc1cccc(C)c1NC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1C
• InChI: InChI=1S/C23H27N5O4S2/c1-16-5-4-6-17(2)21(16)24-20(29)15-33-23-26-25-22(27(23)3)18-7-9-19(10-8-18)34(30,31)28-11-13-32-14-12-28/h4-10H,11-15H2,1-3H3,(H,24,29)
• InChIKey: XIDIKSBJKFNBNA-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 106.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.63
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(2,6-dimethylphenyl)-2-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 1140765) is N-(2,6-dimethylphenyl)-2-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-(2,6-dimethylphenyl)-2-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1cccc(C)c1NC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1C.

What is the InChIKey of N-(2,6-dimethylphenyl)-2-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is XIDIKSBJKFNBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O4S2/c1-16-5-4-6-17(2)21(16)24-20(29)15-33-23-26-25-22(27(23)3)18-7-9-19(10-8-18)34(30,31)28-11-13-32-14-12-28/h4-10H,11-15H2,1-3H3,(H,24,29).

What are the key properties of N-(2,6-dimethylphenyl)-2-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-(2,6-dimethylphenyl)-2-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 501.63 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-dimethylphenyl)-2-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 1140765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).