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

C28H29N5O4S — CID 43883991

IUPACN-(3-acetamidophenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOc1ccc(OC(C)c2nnc(SC(C)C(=O)Nc3cccc(NC(C)=O)c3)n2-c2ccccc2)cc1
InChIInChI=1S/C28H29N5O4S/c1-18(37-25-15-13-24(36-4)14-16-25)26-31-32-28(33(26)23-11-6-5-7-12-23)38-19(2)27(35)30-22-10-8-9-21(17-22)29-20(3)34/h5-19H,1-4H3,(H,29,34)(H,30,35)
InChIKeyBGBFVGFSQSJXGD-UHFFFAOYSA-N
MW531.64 g/mol
LogP5.49
Rot. Bonds10

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

N-(3-acetamidophenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 43883991) has the molecular formula C28H29N5O4S and a molecular weight of 531.64 g/mol. Its IUPAC name is N-(3-acetamidophenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(3-acetamidophenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID43883991
Molecular FormulaC28H29N5O4S
Molecular Weight531.64 g/mol
Exact Mass531.19
IUPAC NameN-(3-acetamidophenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOc1ccc(OC(C)c2nnc(SC(C)C(=O)Nc3cccc(NC(C)=O)c3)n2-c2ccccc2)cc1
InChIInChI=1S/C28H29N5O4S/c1-18(37-25-15-13-24(36-4)14-16-25)26-31-32-28(33(26)23-11-6-5-7-12-23)38-19(2)27(35)30-22-10-8-9-21(17-22)29-20(3)34/h5-19H,1-4H3,(H,29,34)(H,30,35)
InChIKeyBGBFVGFSQSJXGD-UHFFFAOYSA-N
XLogP5.49
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 ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 43883965
2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 43869373
2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)propanamide
CID 43870480
N-(4-acetamidophenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43883995
N-(4-cyanophenyl)-2-[[5-[1-(4-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43868271
2-[[5-[1-(2-chlorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)propanamide
CID 43884859
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43870446
N-cyclopentyl-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43870539
N-(3-acetamido-4-methylphenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43883993
N-(3,4-dichlorophenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43884066
2-[[5-[1-(4-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)propanamide
CID 43868298
N-(4-acetamidophenyl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43870493

Frequently Asked Questions

What is the IUPAC name of N-(3-acetamidophenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-(3-acetamidophenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 43883991) is N-(3-acetamidophenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(3-acetamidophenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-(3-acetamidophenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is COc1ccc(OC(C)c2nnc(SC(C)C(=O)Nc3cccc(NC(C)=O)c3)n2-c2ccccc2)cc1.
What is the InChIKey of N-(3-acetamidophenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is BGBFVGFSQSJXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O4S/c1-18(37-25-15-13-24(36-4)14-16-25)26-31-32-28(33(26)23-11-6-5-7-12-23)38-19(2)27(35)30-22-10-8-9-21(17-22)29-20(3)34/h5-19H,1-4H3,(H,29,34)(H,30,35).
What are the key properties of N-(3-acetamidophenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-(3-acetamidophenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 531.64 g/mol, XLogP of 5.49, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetamidophenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 43883991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).