2-[[4-(2-methoxyethyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone

C21H30N4O2S — CID 11837027

IUPAC2-[[4-(2-methoxyethyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone
SMILESCOCCn1c(CCc2ccccc2)nnc1SCC(=O)N1CCCCC1C
InChIInChI=1S/C21H30N4O2S/c1-17-8-6-7-13-24(17)20(26)16-28-21-23-22-19(25(21)14-15-27-2)12-11-18-9-4-3-5-10-18/h3-5,9-10,17H,6-8,11-16H2,1-2H3
InChIKeyKGKIDOJJZINCKQ-UHFFFAOYSA-N
MW402.56 g/mol
LogP3.20
Rot. Bonds9

About 2-[[4-(2-methoxyethyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone

2-[[4-(2-methoxyethyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone (PubChem CID 11837027) has the molecular formula C21H30N4O2S and a molecular weight of 402.56 g/mol. Its IUPAC name is 2-[[4-(2-methoxyethyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[[4-(2-methoxyethyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone
PubChem CID11837027
Molecular FormulaC21H30N4O2S
Molecular Weight402.56 g/mol
Exact Mass402.21
IUPAC Name2-[[4-(2-methoxyethyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone
SMILESCOCCn1c(CCc2ccccc2)nnc1SCC(=O)N1CCCCC1C
InChIInChI=1S/C21H30N4O2S/c1-17-8-6-7-13-24(17)20(26)16-28-21-23-22-19(25(21)14-15-27-2)12-11-18-9-4-3-5-10-18/h3-5,9-10,17H,6-8,11-16H2,1-2H3
InChIKeyKGKIDOJJZINCKQ-UHFFFAOYSA-N
XLogP3.20
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[4-(2-methoxyethyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone with MolForge

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Related Compounds

2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 7471910
2-[[4-(3-methoxypropyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone
CID 3212509
2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 126221799
2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone
CID 3138822
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 2703785
2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 51482479
2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 7815553
2-[[4-(2-methoxyethyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 126205131
2-[[5-benzyl-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 654788
2-[[4-(2-methoxyethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 7398380
2-(1-benzylbenzimidazol-2-yl)sulfanyl-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 1470368
1-(azocan-1-yl)-2-[[4-(2-methoxyethyl)-5-[(2-phenylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 41454216

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-methoxyethyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[[4-(2-methoxyethyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone (CID 11837027) is 2-[[4-(2-methoxyethyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[[4-(2-methoxyethyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[[4-(2-methoxyethyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone is COCCn1c(CCc2ccccc2)nnc1SCC(=O)N1CCCCC1C.
What is the InChIKey of 2-[[4-(2-methoxyethyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone?
The InChIKey is KGKIDOJJZINCKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2S/c1-17-8-6-7-13-24(17)20(26)16-28-21-23-22-19(25(21)14-15-27-2)12-11-18-9-4-3-5-10-18/h3-5,9-10,17H,6-8,11-16H2,1-2H3.
What are the key properties of 2-[[4-(2-methoxyethyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone?
2-[[4-(2-methoxyethyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone has a molecular weight of 402.56 g/mol, XLogP of 3.20, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-methoxyethyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 11837027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).