2-[[5-[(2,3-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone

C22H32N4O2S — CID 1153202

IUPAC2-[[5-[(2,3-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone
SMILESCC[C@H]1CCCCN1C(=O)CSc1nnc(COc2cccc(C)c2C)n1CC
InChIInChI=1S/C22H32N4O2S/c1-5-18-11-7-8-13-26(18)21(27)15-29-22-24-23-20(25(22)6-2)14-28-19-12-9-10-16(3)17(19)4/h9-10,12,18H,5-8,11,13-15H2,1-4H3/t18-/m0/s1
InChIKeyVNPRRVKVTQTRSQ-SFHVURJKSA-N
MW416.59 g/mol
LogP4.38
Rot. Bonds8

About 2-[[5-[(2,3-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone

2-[[5-[(2,3-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone (PubChem CID 1153202) has the molecular formula C22H32N4O2S and a molecular weight of 416.59 g/mol. Its IUPAC name is 2-[[5-[(2,3-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[5-[(2,3-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone
PubChem CID1153202
Molecular FormulaC22H32N4O2S
Molecular Weight416.59 g/mol
Exact Mass416.22
IUPAC Name2-[[5-[(2,3-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone
SMILESCC[C@H]1CCCCN1C(=O)CSc1nnc(COc2cccc(C)c2C)n1CC
InChIInChI=1S/C22H32N4O2S/c1-5-18-11-7-8-13-26(18)21(27)15-29-22-24-23-20(25(22)6-2)14-28-19-12-9-10-16(3)17(19)4/h9-10,12,18H,5-8,11,13-15H2,1-4H3/t18-/m0/s1
InChIKeyVNPRRVKVTQTRSQ-SFHVURJKSA-N
XLogP4.38
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.59
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[5-[(2,3-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone with MolForge

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Related Compounds

2-[[5-[(2,3-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 1153210
2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 647820
2-[[5-[(2,3-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 21166324
2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-ethylpiperidin-1-yl)ethanone
CID 78764562
3-[(2,3-dimethylphenoxy)methyl]-4-ethyl-5-methylsulfanyl-1,2,4-triazole
CID 1153184
2-[[4-ethyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 1163363
2-[[5-[(2,3-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 21166348
1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[[4-ethyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1163752
N-(2,3-dimethylphenyl)-2-[[4-ethyl-5-[(2-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1153640
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[[4-ethyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1163751
1-[(2S)-2-ethylpiperidin-1-yl]-2-[(4-propyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 1456361
N-(2,5-dimethoxyphenyl)-2-[[5-[(2,3-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21166352

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2,3-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone?
The IUPAC name of 2-[[5-[(2,3-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone (CID 1153202) is 2-[[5-[(2,3-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-[[5-[(2,3-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-[[5-[(2,3-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone is CC[C@H]1CCCCN1C(=O)CSc1nnc(COc2cccc(C)c2C)n1CC.
What is the InChIKey of 2-[[5-[(2,3-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone?
The InChIKey is VNPRRVKVTQTRSQ-SFHVURJKSA-N. The full InChI is InChI=1S/C22H32N4O2S/c1-5-18-11-7-8-13-26(18)21(27)15-29-22-24-23-20(25(22)6-2)14-28-19-12-9-10-16(3)17(19)4/h9-10,12,18H,5-8,11,13-15H2,1-4H3/t18-/m0/s1.
What are the key properties of 2-[[5-[(2,3-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone?
2-[[5-[(2,3-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone has a molecular weight of 416.59 g/mol, XLogP of 4.38, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2,3-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone is sourced from PubChem (CID 1153202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).