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

C29H37BrN4O3S — CID 19213281

IUPAC2-[[5-[(4-bromo-5-methyl-2-propan-2-ylphenoxy)methyl]-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide
SMILESCCOc1ccccc1NC(=O)CSc1nnc(COc2cc(C)c(Br)cc2C(C)C)n1C1CCCCC1
InChIInChI=1S/C29H37BrN4O3S/c1-5-36-25-14-10-9-13-24(25)31-28(35)18-38-29-33-32-27(34(29)21-11-7-6-8-12-21)17-37-26-15-20(4)23(30)16-22(26)19(2)3/h9-10,13-16,19,21H,5-8,11-12,17-18H2,1-4H3,(H,31,35)
InChIKeyPXDQEXBCEFEQFJ-UHFFFAOYSA-N
MW601.61 g/mol
LogP7.69
Rot. Bonds11

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

2-[[5-[(4-bromo-5-methyl-2-propan-2-ylphenoxy)methyl]-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide (PubChem CID 19213281) has the molecular formula C29H37BrN4O3S and a molecular weight of 601.61 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-(2-ethoxyphenyl)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-(2-ethoxyphenyl)acetamide
PubChem CID19213281
Molecular FormulaC29H37BrN4O3S
Molecular Weight601.61 g/mol
Exact Mass600.18
IUPAC Name2-[[5-[(4-bromo-5-methyl-2-propan-2-ylphenoxy)methyl]-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide
SMILESCCOc1ccccc1NC(=O)CSc1nnc(COc2cc(C)c(Br)cc2C(C)C)n1C1CCCCC1
InChIInChI=1S/C29H37BrN4O3S/c1-5-36-25-14-10-9-13-24(25)31-28(35)18-38-29-33-32-27(34(29)21-11-7-6-8-12-21)17-37-26-15-20(4)23(30)16-22(26)19(2)3/h9-10,13-16,19,21H,5-8,11-12,17-18H2,1-4H3,(H,31,35)
InChIKeyPXDQEXBCEFEQFJ-UHFFFAOYSA-N
XLogP7.69
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.61
LogP ≤ 57.69
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-(2-ethoxyphenyl)acetamide with MolForge

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Related Compounds

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-(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-(4-methoxyphenyl)acetamide
CID 19213280
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-(2-chloro-4,6-dimethylphenyl)acetamide
CID 19213301
2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 7648930
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 7637122
2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-ethoxyphenyl)acetamide
CID 7988603
2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 126353426
2-[[5-[3-(4-bromo-2-methyl-5-propan-2-ylphenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 19213542
2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(cyanomethylsulfanyl)phenyl]acetamide
CID 29386468
2-[[5-[(2-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 19631947

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-(2-ethoxyphenyl)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-(2-ethoxyphenyl)acetamide (CID 19213281) is 2-[[5-[(4-bromo-5-methyl-2-propan-2-ylphenoxy)methyl]-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)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-(2-ethoxyphenyl)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-(2-ethoxyphenyl)acetamide is CCOc1ccccc1NC(=O)CSc1nnc(COc2cc(C)c(Br)cc2C(C)C)n1C1CCCCC1.
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-(2-ethoxyphenyl)acetamide?
The InChIKey is PXDQEXBCEFEQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37BrN4O3S/c1-5-36-25-14-10-9-13-24(25)31-28(35)18-38-29-33-32-27(34(29)21-11-7-6-8-12-21)17-37-26-15-20(4)23(30)16-22(26)19(2)3/h9-10,13-16,19,21H,5-8,11-12,17-18H2,1-4H3,(H,31,35).
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-(2-ethoxyphenyl)acetamide?
2-[[5-[(4-bromo-5-methyl-2-propan-2-ylphenoxy)methyl]-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide has a molecular weight of 601.61 g/mol, XLogP of 7.69, 11 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-(2-ethoxyphenyl)acetamide is sourced from PubChem (CID 19213281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).