2-[[5-[(4-bromo-5-methyl-2-propan-2-ylphenoxy)methyl]-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide

C28H35BrN4O3S — CID 19213280

IUPAC2-[[5-[(4-bromo-5-methyl-2-propan-2-ylphenoxy)methyl]-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nnc(COc3cc(C)c(Br)cc3C(C)C)n2C2CCCCC2)cc1
InChIInChI=1S/C28H35BrN4O3S/c1-18(2)23-15-24(29)19(3)14-25(23)36-16-26-31-32-28(33(26)21-8-6-5-7-9-21)37-17-27(34)30-20-10-12-22(35-4)13-11-20/h10-15,18,21H,5-9,16-17H2,1-4H3,(H,30,34)
InChIKeyXHCUOLCJIZAJNK-UHFFFAOYSA-N
MW587.58 g/mol
LogP7.30
Rot. Bonds10

About 2-[[5-[(4-bromo-5-methyl-2-propan-2-ylphenoxy)methyl]-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide

2-[[5-[(4-bromo-5-methyl-2-propan-2-ylphenoxy)methyl]-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide (PubChem CID 19213280) has the molecular formula C28H35BrN4O3S and a molecular weight of 587.58 g/mol. Its IUPAC name is 2-[[5-[(4-bromo-5-methyl-2-propan-2-ylphenoxy)methyl]-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-[(4-bromo-5-methyl-2-propan-2-ylphenoxy)methyl]-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
PubChem CID19213280
Molecular FormulaC28H35BrN4O3S
Molecular Weight587.58 g/mol
Exact Mass586.16
IUPAC Name2-[[5-[(4-bromo-5-methyl-2-propan-2-ylphenoxy)methyl]-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nnc(COc3cc(C)c(Br)cc3C(C)C)n2C2CCCCC2)cc1
InChIInChI=1S/C28H35BrN4O3S/c1-18(2)23-15-24(29)19(3)14-25(23)36-16-26-31-32-28(33(26)21-8-6-5-7-9-21)37-17-27(34)30-20-10-12-22(35-4)13-11-20/h10-15,18,21H,5-9,16-17H2,1-4H3,(H,30,34)
InChIKeyXHCUOLCJIZAJNK-UHFFFAOYSA-N
XLogP7.30
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.58
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[5-[(4-bromo-5-methyl-2-propan-2-ylphenoxy)methyl]-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[[2-[[5-[(4-bromo-5-methyl-2-propan-2-ylphenoxy)methyl]-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 19213284
2-[[5-[(4-bromo-5-methyl-2-propan-2-ylphenoxy)methyl]-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 19213271
2-[[5-[(4-bromo-5-methyl-2-propan-2-ylphenoxy)methyl]-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 19213272
2-[[5-[(4-bromo-5-methyl-2-propan-2-ylphenoxy)methyl]-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 19213281
2-[[5-[(4-bromo-5-methyl-2-propan-2-ylphenoxy)methyl]-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4,6-dimethylphenyl)acetamide
CID 19213301
2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 19213001
2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichlorophenyl)acetamide
CID 19213013
N-(4-bromo-3-methylphenyl)-2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126352598
2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 989356
2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 55320479
2-[[4-cyclohexyl-5-[(3-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 4878707
N-(2-chloro-4,6-dimethylphenyl)-2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19213022

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-bromo-5-methyl-2-propan-2-ylphenoxy)methyl]-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[[5-[(4-bromo-5-methyl-2-propan-2-ylphenoxy)methyl]-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide (CID 19213280) is 2-[[5-[(4-bromo-5-methyl-2-propan-2-ylphenoxy)methyl]-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[[5-[(4-bromo-5-methyl-2-propan-2-ylphenoxy)methyl]-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[[5-[(4-bromo-5-methyl-2-propan-2-ylphenoxy)methyl]-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)CSc2nnc(COc3cc(C)c(Br)cc3C(C)C)n2C2CCCCC2)cc1.
What is the InChIKey of 2-[[5-[(4-bromo-5-methyl-2-propan-2-ylphenoxy)methyl]-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
The InChIKey is XHCUOLCJIZAJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35BrN4O3S/c1-18(2)23-15-24(29)19(3)14-25(23)36-16-26-31-32-28(33(26)21-8-6-5-7-9-21)37-17-27(34)30-20-10-12-22(35-4)13-11-20/h10-15,18,21H,5-9,16-17H2,1-4H3,(H,30,34).
What are the key properties of 2-[[5-[(4-bromo-5-methyl-2-propan-2-ylphenoxy)methyl]-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
2-[[5-[(4-bromo-5-methyl-2-propan-2-ylphenoxy)methyl]-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 587.58 g/mol, XLogP of 7.30, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-bromo-5-methyl-2-propan-2-ylphenoxy)methyl]-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 19213280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).