N-[[4-(3-methylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide

C23H22N6O3S2 — CID 3239438

IUPACN-[[4-(3-methylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide
SMILESCc1cccc(-n2c(CNC(=O)COc3ccccc3)nnc2SCC(=O)Nc2nccs2)c1
InChIInChI=1S/C23H22N6O3S2/c1-16-6-5-7-17(12-16)29-19(13-25-20(30)14-32-18-8-3-2-4-9-18)27-28-23(29)34-15-21(31)26-22-24-10-11-33-22/h2-12H,13-15H2,1H3,(H,25,30)(H,24,26,31)
InChIKeyWFHJYFVCZNDKAN-UHFFFAOYSA-N
MW494.60 g/mol
LogP3.46
Rot. Bonds10

About N-[[4-(3-methylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide

N-[[4-(3-methylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide (PubChem CID 3239438) has the molecular formula C23H22N6O3S2 and a molecular weight of 494.60 g/mol. Its IUPAC name is N-[[4-(3-methylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide.

Molecular Properties

Compound NameN-[[4-(3-methylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide
PubChem CID3239438
Molecular FormulaC23H22N6O3S2
Molecular Weight494.60 g/mol
Exact Mass494.12
IUPAC NameN-[[4-(3-methylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide
SMILESCc1cccc(-n2c(CNC(=O)COc3ccccc3)nnc2SCC(=O)Nc2nccs2)c1
InChIInChI=1S/C23H22N6O3S2/c1-16-6-5-7-17(12-16)29-19(13-25-20(30)14-32-18-8-3-2-4-9-18)27-28-23(29)34-15-21(31)26-22-24-10-11-33-22/h2-12H,13-15H2,1H3,(H,25,30)(H,24,26,31)
InChIKeyWFHJYFVCZNDKAN-UHFFFAOYSA-N
XLogP3.46
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-methylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide?
The IUPAC name of N-[[4-(3-methylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide (CID 3239438) is N-[[4-(3-methylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide.
What is the SMILES notation for N-[[4-(3-methylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide?
The canonical SMILES for N-[[4-(3-methylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide is Cc1cccc(-n2c(CNC(=O)COc3ccccc3)nnc2SCC(=O)Nc2nccs2)c1.
What is the InChIKey of N-[[4-(3-methylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide?
The InChIKey is WFHJYFVCZNDKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O3S2/c1-16-6-5-7-17(12-16)29-19(13-25-20(30)14-32-18-8-3-2-4-9-18)27-28-23(29)34-15-21(31)26-22-24-10-11-33-22/h2-12H,13-15H2,1H3,(H,25,30)(H,24,26,31).
What are the key properties of N-[[4-(3-methylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide?
N-[[4-(3-methylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide has a molecular weight of 494.60 g/mol, XLogP of 3.46, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-methylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide is sourced from PubChem (CID 3239438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).