1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

C21H29FN4OS — CID 2578138

IUPAC1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCC(C)Cn1c(SCC(=O)N2[C@H](C)CCC[C@@H]2C)nnc1-c1ccccc1F
InChIInChI=1S/C21H29FN4OS/c1-14(2)12-25-20(17-10-5-6-11-18(17)22)23-24-21(25)28-13-19(27)26-15(3)8-7-9-16(26)4/h5-6,10-11,14-16H,7-9,12-13H2,1-4H3/t15-,16+
InChIKeyRUTJBYSKIXWWTP-IYBDPMFKSA-N
MW404.56 g/mol
LogP4.62
Rot. Bonds6

About 1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 2578138) has the molecular formula C21H29FN4OS and a molecular weight of 404.56 g/mol. Its IUPAC name is 1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID2578138
Molecular FormulaC21H29FN4OS
Molecular Weight404.56 g/mol
Exact Mass404.20
IUPAC Name1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCC(C)Cn1c(SCC(=O)N2[C@H](C)CCC[C@@H]2C)nnc1-c1ccccc1F
InChIInChI=1S/C21H29FN4OS/c1-14(2)12-25-20(17-10-5-6-11-18(17)22)23-24-21(25)28-13-19(27)26-15(3)8-7-9-16(26)4/h5-6,10-11,14-16H,7-9,12-13H2,1-4H3/t15-,16+
InChIKeyRUTJBYSKIXWWTP-IYBDPMFKSA-N
XLogP4.62
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone with MolForge

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Related Compounds

2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone
CID 2559069
2-[[5-(4-chlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 126114599
5-[2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 55356490
N-butan-2-yl-2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5029147
N-benzyl-2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2578085
2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylacetamide
CID 27930802
1-(2,6-dimethylpiperidin-1-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 3149050
1-(5-chlorothiophen-2-yl)-2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 18279377
2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone
CID 4814507
N-(3,5-dimethylphenyl)-2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2341006
N-(tert-butylcarbamoyl)-2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3691999
methyl 2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 78788886

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 2578138) is 1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is CC(C)Cn1c(SCC(=O)N2[C@H](C)CCC[C@@H]2C)nnc1-c1ccccc1F.
What is the InChIKey of 1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is RUTJBYSKIXWWTP-IYBDPMFKSA-N. The full InChI is InChI=1S/C21H29FN4OS/c1-14(2)12-25-20(17-10-5-6-11-18(17)22)23-24-21(25)28-13-19(27)26-15(3)8-7-9-16(26)4/h5-6,10-11,14-16H,7-9,12-13H2,1-4H3/t15-,16+.
What are the key properties of 1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 404.56 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 2578138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).