2-[[4-ethyl-5-[[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C17H20N6O2S2 — CID 3231537

IUPAC2-[[4-ethyl-5-[[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(Cc2csc(Nc3ccc(OC)cc3)n2)nnc1SCC(N)=O
InChIInChI=1S/C17H20N6O2S2/c1-3-23-15(21-22-17(23)27-10-14(18)24)8-12-9-26-16(20-12)19-11-4-6-13(25-2)7-5-11/h4-7,9H,3,8,10H2,1-2H3,(H2,18,24)(H,19,20)
InChIKeyLBHKGXYTYUDHEQ-UHFFFAOYSA-N
MW404.52 g/mol
LogP2.67
Rot. Bonds9

About 2-[[4-ethyl-5-[[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

2-[[4-ethyl-5-[[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 3231537) has the molecular formula C17H20N6O2S2 and a molecular weight of 404.52 g/mol. Its IUPAC name is 2-[[4-ethyl-5-[[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[4-ethyl-5-[[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID3231537
Molecular FormulaC17H20N6O2S2
Molecular Weight404.52 g/mol
Exact Mass404.11
IUPAC Name2-[[4-ethyl-5-[[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(Cc2csc(Nc3ccc(OC)cc3)n2)nnc1SCC(N)=O
InChIInChI=1S/C17H20N6O2S2/c1-3-23-15(21-22-17(23)27-10-14(18)24)8-12-9-26-16(20-12)19-11-4-6-13(25-2)7-5-11/h4-7,9H,3,8,10H2,1-2H3,(H2,18,24)(H,19,20)
InChIKeyLBHKGXYTYUDHEQ-UHFFFAOYSA-N
XLogP2.67
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[4-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 1021262
2-[[5-[[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
CID 1165874
N-[(1S)-1-[5-(2-amino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide
CID 40823590
N-(4-ethoxyphenyl)-2-[[4-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1316602
N-(3,4-dichlorophenyl)-2-[[4-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17254896
2-[[4-ethyl-5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17306996
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(4-methoxyphenyl)-1,3-thiazol-2-amine
CID 18775053
[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl 2-(4-methoxyphenoxy)acetate
CID 8874317
N-(4-ethoxyphenyl)-2-[4-ethyl-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
CID 4540865
N-(4-ethoxyphenyl)-2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3138532
2-[4-ethyl-5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide
CID 3885308
2-[4-ethyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide
CID 3366607

Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-[[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[4-ethyl-5-[[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 3231537) is 2-[[4-ethyl-5-[[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[4-ethyl-5-[[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[4-ethyl-5-[[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCn1c(Cc2csc(Nc3ccc(OC)cc3)n2)nnc1SCC(N)=O.
What is the InChIKey of 2-[[4-ethyl-5-[[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is LBHKGXYTYUDHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O2S2/c1-3-23-15(21-22-17(23)27-10-14(18)24)8-12-9-26-16(20-12)19-11-4-6-13(25-2)7-5-11/h4-7,9H,3,8,10H2,1-2H3,(H2,18,24)(H,19,20).
What are the key properties of 2-[[4-ethyl-5-[[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
2-[[4-ethyl-5-[[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 404.52 g/mol, XLogP of 2.67, 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-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 3231537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).