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

C22H26N4O3S — CID 3213652

IUPACN-(2-ethylphenyl)-2-[[5-(2-methylfuran-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCc1ccccc1NC(=O)CSc1nnc(-c2ccoc2C)n1CC1CCCO1
InChIInChI=1S/C22H26N4O3S/c1-3-16-7-4-5-9-19(16)23-20(27)14-30-22-25-24-21(18-10-12-28-15(18)2)26(22)13-17-8-6-11-29-17/h4-5,7,9-10,12,17H,3,6,8,11,13-14H2,1-2H3,(H,23,27)
InChIKeyJGWWROQPAPPZSN-UHFFFAOYSA-N
MW426.54 g/mol
LogP4.32
Rot. Bonds8

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

N-(2-ethylphenyl)-2-[[5-(2-methylfuran-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 3213652) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is N-(2-ethylphenyl)-2-[[5-(2-methylfuran-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-ethylphenyl)-2-[[5-(2-methylfuran-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID3213652
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC NameN-(2-ethylphenyl)-2-[[5-(2-methylfuran-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCc1ccccc1NC(=O)CSc1nnc(-c2ccoc2C)n1CC1CCCO1
InChIInChI=1S/C22H26N4O3S/c1-3-16-7-4-5-9-19(16)23-20(27)14-30-22-25-24-21(18-10-12-28-15(18)2)26(22)13-17-8-6-11-29-17/h4-5,7,9-10,12,17H,3,6,8,11,13-14H2,1-2H3,(H,23,27)
InChIKeyJGWWROQPAPPZSN-UHFFFAOYSA-N
XLogP4.32
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-(2-methylfuran-3-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 7390923
N-(3-chloro-2-methylphenyl)-2-[[5-(2-methylfuran-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19725994
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
2-[[5-(2-methylfuran-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3213556
N-(1,3-benzothiazol-2-yl)-2-[[5-(2-methylfuran-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19726017
N-[(1S,2R)-2-methylcyclohexyl]-2-[[5-(2-methylfuran-3-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7391068
N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[5-(2-methylfuran-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3501497
ethyl 4,5-dimethyl-2-[[2-[[5-(2-methylfuran-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 19725956
N-[(4-chlorophenyl)methyl]-2-[[5-(2-methylfuran-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19726029
methyl 4,5-dimethyl-2-[[2-[[5-(2-methylfuran-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 19725955
2-[[5-(2-methylfuran-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 17378131
N-(2-chlorophenyl)-2-[[5-methyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1162749

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylphenyl)-2-[[5-(2-methylfuran-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-ethylphenyl)-2-[[5-(2-methylfuran-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 3213652) is N-(2-ethylphenyl)-2-[[5-(2-methylfuran-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-ethylphenyl)-2-[[5-(2-methylfuran-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-ethylphenyl)-2-[[5-(2-methylfuran-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCc1ccccc1NC(=O)CSc1nnc(-c2ccoc2C)n1CC1CCCO1.
What is the InChIKey of N-(2-ethylphenyl)-2-[[5-(2-methylfuran-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is JGWWROQPAPPZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S/c1-3-16-7-4-5-9-19(16)23-20(27)14-30-22-25-24-21(18-10-12-28-15(18)2)26(22)13-17-8-6-11-29-17/h4-5,7,9-10,12,17H,3,6,8,11,13-14H2,1-2H3,(H,23,27).
What are the key properties of N-(2-ethylphenyl)-2-[[5-(2-methylfuran-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2-ethylphenyl)-2-[[5-(2-methylfuran-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 426.54 g/mol, XLogP of 4.32, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylphenyl)-2-[[5-(2-methylfuran-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 3213652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).