N-(3-acetamido-4-methylphenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C28H29N5O4S — CID 43869401

IUPACN-(3-acetamido-4-methylphenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccccc1OC(C)c1nnc(SCC(=O)Nc2ccc(C)c(NC(C)=O)c2)n1-c1ccccc1
InChIInChI=1S/C28H29N5O4S/c1-18-14-15-21(16-23(18)29-20(3)34)30-26(35)17-38-28-32-31-27(33(28)22-10-6-5-7-11-22)19(2)37-25-13-9-8-12-24(25)36-4/h5-16,19H,17H2,1-4H3,(H,29,34)(H,30,35)
InChIKeyCGTBSSCDQBZICS-UHFFFAOYSA-N
MW531.64 g/mol
LogP5.41
Rot. Bonds10

About N-(3-acetamido-4-methylphenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(3-acetamido-4-methylphenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 43869401) has the molecular formula C28H29N5O4S and a molecular weight of 531.64 g/mol. Its IUPAC name is N-(3-acetamido-4-methylphenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-acetamido-4-methylphenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID43869401
Molecular FormulaC28H29N5O4S
Molecular Weight531.64 g/mol
Exact Mass531.19
IUPAC NameN-(3-acetamido-4-methylphenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccccc1OC(C)c1nnc(SCC(=O)Nc2ccc(C)c(NC(C)=O)c2)n1-c1ccccc1
InChIInChI=1S/C28H29N5O4S/c1-18-14-15-21(16-23(18)29-20(3)34)30-26(35)17-38-28-32-31-27(33(28)22-10-6-5-7-11-22)19(2)37-25-13-9-8-12-24(25)36-4/h5-16,19H,17H2,1-4H3,(H,29,34)(H,30,35)
InChIKeyCGTBSSCDQBZICS-UHFFFAOYSA-N
XLogP5.41
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.64
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3-acetamido-4-methylphenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43883993
N-(5-fluoro-2-methylphenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43869473
2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 43869456
2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 43869469
2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide
CID 43869359
N-(2,4-dimethoxyphenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43869332
N-(2,5-dimethoxyphenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43869492
N-(4-acetamidophenyl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43870493
N-(4-acetamido-3-methylphenyl)-2-[[4-ethyl-5-[1-(2-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43869034
2-[[5-[1-(2-chlorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 43884974
N-(3,4-dimethylphenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43868788
N-(4-acetamidophenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43883995

Frequently Asked Questions

What is the IUPAC name of N-(3-acetamido-4-methylphenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-acetamido-4-methylphenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 43869401) is N-(3-acetamido-4-methylphenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-acetamido-4-methylphenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-acetamido-4-methylphenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccccc1OC(C)c1nnc(SCC(=O)Nc2ccc(C)c(NC(C)=O)c2)n1-c1ccccc1.
What is the InChIKey of N-(3-acetamido-4-methylphenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is CGTBSSCDQBZICS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O4S/c1-18-14-15-21(16-23(18)29-20(3)34)30-26(35)17-38-28-32-31-27(33(28)22-10-6-5-7-11-22)19(2)37-25-13-9-8-12-24(25)36-4/h5-16,19H,17H2,1-4H3,(H,29,34)(H,30,35).
What are the key properties of N-(3-acetamido-4-methylphenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3-acetamido-4-methylphenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 531.64 g/mol, XLogP of 5.41, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetamido-4-methylphenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 43869401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).