2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone

C23H27N5OS — CID 3214388

IUPAC2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone
SMILESCC1CCCC(C)N1C(=O)CSc1nnc(-c2ccncc2)n1Cc1ccccc1
InChIInChI=1S/C23H27N5OS/c1-17-7-6-8-18(2)28(17)21(29)16-30-23-26-25-22(20-11-13-24-14-12-20)27(23)15-19-9-4-3-5-10-19/h3-5,9-14,17-18H,6-8,15-16H2,1-2H3
InChIKeyMBMWFWNVLNUMEM-UHFFFAOYSA-N
MW421.57 g/mol
LogP4.27
Rot. Bonds6

About 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone

2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone (PubChem CID 3214388) has the molecular formula C23H27N5OS and a molecular weight of 421.57 g/mol. Its IUPAC name is 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone
PubChem CID3214388
Molecular FormulaC23H27N5OS
Molecular Weight421.57 g/mol
Exact Mass421.19
IUPAC Name2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone
SMILESCC1CCCC(C)N1C(=O)CSc1nnc(-c2ccncc2)n1Cc1ccccc1
InChIInChI=1S/C23H27N5OS/c1-17-7-6-8-18(2)28(17)21(29)16-30-23-26-25-22(20-11-13-24-14-12-20)27(23)15-19-9-4-3-5-10-19/h3-5,9-14,17-18H,6-8,15-16H2,1-2H3
InChIKeyMBMWFWNVLNUMEM-UHFFFAOYSA-N
XLogP4.27
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone with MolForge

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Related Compounds

2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 3877381
1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 1295565
2-[(4-butyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 3181206
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
CID 1155009
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2R)-2-ethylpiperidin-1-yl]ethanone
CID 7988741
1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 41367970
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexyl-N-ethylacetamide
CID 112785520
1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 41291137
2-[(4-benzyl-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl)sulfanyl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 1457647
1-(2,6-dimethylpiperidin-1-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 3149050
2-[[4-(3,4-dichlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone
CID 2365211
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetohydrazide
CID 3531495

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone (CID 3214388) is 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone is CC1CCCC(C)N1C(=O)CSc1nnc(-c2ccncc2)n1Cc1ccccc1.
What is the InChIKey of 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone?
The InChIKey is MBMWFWNVLNUMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5OS/c1-17-7-6-8-18(2)28(17)21(29)16-30-23-26-25-22(20-11-13-24-14-12-20)27(23)15-19-9-4-3-5-10-19/h3-5,9-14,17-18H,6-8,15-16H2,1-2H3.
What are the key properties of 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone?
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone has a molecular weight of 421.57 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone is sourced from PubChem (CID 3214388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).