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

C29H35BrN4O4S — CID 19213284

IUPACmethyl 4-[[2-[[5-[(4-bromo-5-methyl-2-propan-2-ylphenoxy)methyl]-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSc2nnc(COc3cc(C)c(Br)cc3C(C)C)n2C2CCCCC2)cc1
InChIInChI=1S/C29H35BrN4O4S/c1-18(2)23-15-24(30)19(3)14-25(23)38-16-26-32-33-29(34(26)22-8-6-5-7-9-22)39-17-27(35)31-21-12-10-20(11-13-21)28(36)37-4/h10-15,18,22H,5-9,16-17H2,1-4H3,(H,31,35)
InChIKeyQFKSIQNXFFWIRA-UHFFFAOYSA-N
MW615.59 g/mol
LogP7.07
Rot. Bonds10

About 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

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 (PubChem CID 19213284) has the molecular formula C29H35BrN4O4S and a molecular weight of 615.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 4-[[2-[[5-[(4-bromo-5-methyl-2-propan-2-ylphenoxy)methyl]-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID19213284
Molecular FormulaC29H35BrN4O4S
Molecular Weight615.59 g/mol
Exact Mass614.16
IUPAC Namemethyl 4-[[2-[[5-[(4-bromo-5-methyl-2-propan-2-ylphenoxy)methyl]-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSc2nnc(COc3cc(C)c(Br)cc3C(C)C)n2C2CCCCC2)cc1
InChIInChI=1S/C29H35BrN4O4S/c1-18(2)23-15-24(30)19(3)14-25(23)38-16-26-32-33-29(34(26)22-8-6-5-7-9-22)39-17-27(35)31-21-12-10-20(11-13-21)28(36)37-4/h10-15,18,22H,5-9,16-17H2,1-4H3,(H,31,35)
InChIKeyQFKSIQNXFFWIRA-UHFFFAOYSA-N
XLogP7.07
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.59
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
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
methyl 4-[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]amino]benzoate
CID 1013614
2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichlorophenyl)acetamide
CID 19213013
methyl 4-[[2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 8722497
N-(4-bromophenyl)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 16516706
4-[[2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 7042761
2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 989356

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1ccc(NC(=O)CSc2nnc(COc3cc(C)c(Br)cc3C(C)C)n2C2CCCCC2)cc1.
What is the InChIKey of 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?
The InChIKey is QFKSIQNXFFWIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35BrN4O4S/c1-18(2)23-15-24(30)19(3)14-25(23)38-16-26-32-33-29(34(26)22-8-6-5-7-9-22)39-17-27(35)31-21-12-10-20(11-13-21)28(36)37-4/h10-15,18,22H,5-9,16-17H2,1-4H3,(H,31,35).
What are the key properties of 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?
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 has a molecular weight of 615.59 g/mol, XLogP of 7.07, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 19213284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).