N-[(1R)-1-[5-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2-chlorobenzamide

C25H29BrClN5O2S — CID 126366568

About N-[(1R)-1-[5-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2-chlorobenzamide

N-[(1R)-1-[5-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2-chlorobenzamide (PubChem CID 126366568) has the molecular formula C25H29BrClN5O2S and a molecular weight of 578.96 g/mol. Its IUPAC name is N-[(1R)-1-[5-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2-chlorobenzamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[5-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2-chlorobenzamide
• PubChem CID: 126366568
• Molecular Formula: C25H29BrClN5O2S
• Molecular Weight: 578.96 g/mol
• Exact Mass: 577.09
• IUPAC Name: N-[(1R)-1-[5-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2-chlorobenzamide
• SMILES: Cc1cc(Br)cc(C)c1NC(=O)CSc1nnc([C@@H](CC(C)C)NC(=O)c2ccccc2Cl)n1C
• InChI: InChI=1S/C25H29BrClN5O2S/c1-14(2)10-20(28-24(34)18-8-6-7-9-19(18)27)23-30-31-25(32(23)5)35-13-21(33)29-22-15(3)11-17(26)12-16(22)4/h6-9,11-12,14,20H,10,13H2,1-5H3,(H,28,34)(H,29,33)/t20-/m1/s1
• InChIKey: DNNVOFSZHRKUJT-HXUWFJFHSA-N
• XLogP: 6.10
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.96
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[5-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2-chlorobenzamide?

The IUPAC name of N-[(1R)-1-[5-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2-chlorobenzamide (CID 126366568) is N-[(1R)-1-[5-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2-chlorobenzamide.

What is the SMILES notation for N-[(1R)-1-[5-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2-chlorobenzamide?

The canonical SMILES for N-[(1R)-1-[5-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2-chlorobenzamide is Cc1cc(Br)cc(C)c1NC(=O)CSc1nnc([C@@H](CC(C)C)NC(=O)c2ccccc2Cl)n1C.

What is the InChIKey of N-[(1R)-1-[5-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2-chlorobenzamide?

The InChIKey is DNNVOFSZHRKUJT-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H29BrClN5O2S/c1-14(2)10-20(28-24(34)18-8-6-7-9-19(18)27)23-30-31-25(32(23)5)35-13-21(33)29-22-15(3)11-17(26)12-16(22)4/h6-9,11-12,14,20H,10,13H2,1-5H3,(H,28,34)(H,29,33)/t20-/m1/s1.

What are the key properties of N-[(1R)-1-[5-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2-chlorobenzamide?

N-[(1R)-1-[5-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2-chlorobenzamide has a molecular weight of 578.96 g/mol, XLogP of 6.10, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[5-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2-chlorobenzamide is sourced from PubChem (CID 126366568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).