2-[[5-(5-ethylthiophen-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide

C22H26N4O2S2 — CID 17378215

IUPAC2-[[5-(5-ethylthiophen-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
SMILESCCc1cc(-c2nnc(SCC(=O)Nc3cccc(C)c3)n2CC2CCCO2)cs1
InChIInChI=1S/C22H26N4O2S2/c1-3-19-11-16(13-29-19)21-24-25-22(26(21)12-18-8-5-9-28-18)30-14-20(27)23-17-7-4-6-15(2)10-17/h4,6-7,10-11,13,18H,3,5,8-9,12,14H2,1-2H3,(H,23,27)
InChIKeyAIKDAJWEOFFFDR-UHFFFAOYSA-N
MW442.61 g/mol
LogP4.79
Rot. Bonds8

About 2-[[5-(5-ethylthiophen-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide

2-[[5-(5-ethylthiophen-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide (PubChem CID 17378215) has the molecular formula C22H26N4O2S2 and a molecular weight of 442.61 g/mol. Its IUPAC name is 2-[[5-(5-ethylthiophen-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(5-ethylthiophen-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
PubChem CID17378215
Molecular FormulaC22H26N4O2S2
Molecular Weight442.61 g/mol
Exact Mass442.15
IUPAC Name2-[[5-(5-ethylthiophen-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
SMILESCCc1cc(-c2nnc(SCC(=O)Nc3cccc(C)c3)n2CC2CCCO2)cs1
InChIInChI=1S/C22H26N4O2S2/c1-3-19-11-16(13-29-19)21-24-25-22(26(21)12-18-8-5-9-28-18)30-14-20(27)23-17-7-4-6-15(2)10-17/h4,6-7,10-11,13,18H,3,5,8-9,12,14H2,1-2H3,(H,23,27)
InChIKeyAIKDAJWEOFFFDR-UHFFFAOYSA-N
XLogP4.79
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.61
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-methylphenyl)-2-[[5-(5-methylthiophen-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19717507
2-[[5-(5-ethylthiophen-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 19718265
2-[[5-(5-ethylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 19718919
2-[[5-(2-methylfuran-3-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 7390958
N-(3-chlorophenyl)-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1162728
N-(3,5-dimethylphenyl)-2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16537563
ethyl 4-[[2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 1156654
N-(2,3-dichlorophenyl)-2-[[5-(5-methylthiophen-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17299312
4-[[5-(5-ethylthiophen-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methylphenyl)-1,3-thiazole
CID 19718370
methyl 2-[[2-[[5-(5-ethylthiophen-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19718276
2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-propan-2-ylphenyl)acetamide
CID 46668904
2-[[5-(5-ethylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 19718906

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(5-ethylthiophen-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide?
The IUPAC name of 2-[[5-(5-ethylthiophen-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide (CID 17378215) is 2-[[5-(5-ethylthiophen-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide.
What is the SMILES notation for 2-[[5-(5-ethylthiophen-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide?
The canonical SMILES for 2-[[5-(5-ethylthiophen-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide is CCc1cc(-c2nnc(SCC(=O)Nc3cccc(C)c3)n2CC2CCCO2)cs1.
What is the InChIKey of 2-[[5-(5-ethylthiophen-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide?
The InChIKey is AIKDAJWEOFFFDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S2/c1-3-19-11-16(13-29-19)21-24-25-22(26(21)12-18-8-5-9-28-18)30-14-20(27)23-17-7-4-6-15(2)10-17/h4,6-7,10-11,13,18H,3,5,8-9,12,14H2,1-2H3,(H,23,27).
What are the key properties of 2-[[5-(5-ethylthiophen-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide?
2-[[5-(5-ethylthiophen-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide has a molecular weight of 442.61 g/mol, XLogP of 4.79, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(5-ethylthiophen-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 17378215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).