2-[4-ethyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(3-methoxyphenyl)acetamide

C18H20N6O3S2 — CID 2958637

IUPAC2-[4-ethyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(3-methoxyphenyl)acetamide
SMILESCCn1c(CC(=O)Nc2cccc(OC)c2)nnc1SCC(=O)Nc1nccs1
InChIInChI=1S/C18H20N6O3S2/c1-3-24-14(10-15(25)20-12-5-4-6-13(9-12)27-2)22-23-18(24)29-11-16(26)21-17-19-7-8-28-17/h4-9H,3,10-11H2,1-2H3,(H,20,25)(H,19,21,26)
InChIKeyCPNPJAHFFILTBN-UHFFFAOYSA-N
MW432.53 g/mol
LogP2.68
Rot. Bonds9

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

2-[4-ethyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(3-methoxyphenyl)acetamide (PubChem CID 2958637) has the molecular formula C18H20N6O3S2 and a molecular weight of 432.53 g/mol. Its IUPAC name is 2-[4-ethyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(3-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[4-ethyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(3-methoxyphenyl)acetamide
PubChem CID2958637
Molecular FormulaC18H20N6O3S2
Molecular Weight432.53 g/mol
Exact Mass432.10
IUPAC Name2-[4-ethyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(3-methoxyphenyl)acetamide
SMILESCCn1c(CC(=O)Nc2cccc(OC)c2)nnc1SCC(=O)Nc1nccs1
InChIInChI=1S/C18H20N6O3S2/c1-3-24-14(10-15(25)20-12-5-4-6-13(9-12)27-2)22-23-18(24)29-11-16(26)21-17-19-7-8-28-17/h4-9H,3,10-11H2,1-2H3,(H,20,25)(H,19,21,26)
InChIKeyCPNPJAHFFILTBN-UHFFFAOYSA-N
XLogP2.68
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-[4-(3-methoxyphenyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 6462201
N-(3,4-dimethoxyphenyl)-2-{[4-ethyl-5-(thiophen-2-ylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 666260
N-(3-methoxyphenyl)-2-{[4-(prop-2-en-1-yl)-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 2006932
2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide
CID 866705
2-{5-[2-(4-Ethoxy-phenylamino)-thiazol-4-ylmethyl]-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl}-N,N-diethyl-acetamide
CID 1165874
2-[4-(4-Methoxy-phenyl)-5-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-thiazol-2-yl-acetamide
CID 1373594
2-({5-[(4-methoxyphenoxy)methyl]-4-phenyl-4H-1,2,4-triazol-3-yl}thio)-N-1,3-thiazol-2-ylpropanamide
CID 2961202
2-{[5-(3,4-dimethoxyphenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]thio}-N-1,3-thiazol-2-ylpropanamide
CID 2961335
2-({5-[(2,6-Dioxo-1,2,3,6-tetrahydropyrimidin-4-YL)methyl]-4-(3-methoxyphenyl)-4H-1,2,4-triazol-3-YL}sulfanyl)-N-(5-ethyl-1,3,4-thiadiazol-2-YL)acetamide
CID 3268139
2-[(5-{2-[(2-methoxyphenyl)amino]-2-oxoethyl}-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 3909990
2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 5309904
6-[[4-(3-methoxyphenyl)-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
CID 3243895

Frequently Asked Questions

What is the IUPAC name of 2-[4-ethyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(3-methoxyphenyl)acetamide?
The IUPAC name of 2-[4-ethyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(3-methoxyphenyl)acetamide (CID 2958637) is 2-[4-ethyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(3-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[4-ethyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(3-methoxyphenyl)acetamide?
The canonical SMILES for 2-[4-ethyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(3-methoxyphenyl)acetamide is CCn1c(CC(=O)Nc2cccc(OC)c2)nnc1SCC(=O)Nc1nccs1.
What is the InChIKey of 2-[4-ethyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(3-methoxyphenyl)acetamide?
The InChIKey is CPNPJAHFFILTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O3S2/c1-3-24-14(10-15(25)20-12-5-4-6-13(9-12)27-2)22-23-18(24)29-11-16(26)21-17-19-7-8-28-17/h4-9H,3,10-11H2,1-2H3,(H,20,25)(H,19,21,26).
What are the key properties of 2-[4-ethyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(3-methoxyphenyl)acetamide?
2-[4-ethyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(3-methoxyphenyl)acetamide has a molecular weight of 432.53 g/mol, XLogP of 2.68, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-ethyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 2958637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).