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

C27H27N5O4S — CID 43870493

IUPACN-(4-acetamidophenyl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1cccc(OC(C)c2nnc(SCC(=O)Nc3ccc(NC(C)=O)cc3)n2-c2ccccc2)c1
InChIInChI=1S/C27H27N5O4S/c1-18(36-24-11-7-10-23(16-24)35-3)26-30-31-27(32(26)22-8-5-4-6-9-22)37-17-25(34)29-21-14-12-20(13-15-21)28-19(2)33/h4-16,18H,17H2,1-3H3,(H,28,33)(H,29,34)
InChIKeyKEVGADIRKWRWDO-UHFFFAOYSA-N
MW517.61 g/mol
LogP5.11
Rot. Bonds10

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

N-(4-acetamidophenyl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 43870493) has the molecular formula C27H27N5O4S and a molecular weight of 517.61 g/mol. Its IUPAC name is N-(4-acetamidophenyl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-acetamidophenyl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID43870493
Molecular FormulaC27H27N5O4S
Molecular Weight517.61 g/mol
Exact Mass517.18
IUPAC NameN-(4-acetamidophenyl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1cccc(OC(C)c2nnc(SCC(=O)Nc3ccc(NC(C)=O)cc3)n2-c2ccccc2)c1
InChIInChI=1S/C27H27N5O4S/c1-18(36-24-11-7-10-23(16-24)35-3)26-30-31-27(32(26)22-8-5-4-6-9-22)37-17-25(34)29-21-14-12-20(13-15-21)28-19(2)33/h4-16,18H,17H2,1-3H3,(H,28,33)(H,29,34)
InChIKeyKEVGADIRKWRWDO-UHFFFAOYSA-N
XLogP5.11
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.61
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(4-bromophenyl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43870577
N-(4-acetamidophenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43883995
N-(4-ethoxyphenyl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43870555
2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 43884070
N-(3,4-dichlorophenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43884066
N-(3-acetamido-4-methylphenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43883993
2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 43870586
N-(4-cyanophenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43883971
2-[[5-[(S)-hydroxy(phenyl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 2216470
N-(3-acetamido-4-methylphenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43869401
N-(4-ethoxyphenyl)-2-[[4-phenyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43867119
N-(2,4-dimethoxyphenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43869332

Frequently Asked Questions

What is the IUPAC name of N-(4-acetamidophenyl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-acetamidophenyl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 43870493) is N-(4-acetamidophenyl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-acetamidophenyl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-acetamidophenyl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1cccc(OC(C)c2nnc(SCC(=O)Nc3ccc(NC(C)=O)cc3)n2-c2ccccc2)c1.
What is the InChIKey of N-(4-acetamidophenyl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is KEVGADIRKWRWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O4S/c1-18(36-24-11-7-10-23(16-24)35-3)26-30-31-27(32(26)22-8-5-4-6-9-22)37-17-25(34)29-21-14-12-20(13-15-21)28-19(2)33/h4-16,18H,17H2,1-3H3,(H,28,33)(H,29,34).
What are the key properties of N-(4-acetamidophenyl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-acetamidophenyl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 517.61 g/mol, XLogP of 5.11, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamidophenyl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 43870493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).