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

C19H26N4O2S — CID 1163724

IUPAC1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESC[C@@H]1CCC[C@H](C)N1C(=O)CSc1nnc(COc2ccccc2)n1C
InChIInChI=1S/C19H26N4O2S/c1-14-8-7-9-15(2)23(14)18(24)13-26-19-21-20-17(22(19)3)12-25-16-10-5-4-6-11-16/h4-6,10-11,14-15H,7-9,12-13H2,1-3H3/t14-,15+
InChIKeyOGGQXXNIZYFYQP-GASCZTMLSA-N
MW374.51 g/mol
LogP3.28
Rot. Bonds6

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

1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 1163724) has the molecular formula C19H26N4O2S and a molecular weight of 374.51 g/mol. Its IUPAC name is 1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID1163724
Molecular FormulaC19H26N4O2S
Molecular Weight374.51 g/mol
Exact Mass374.18
IUPAC Name1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESC[C@@H]1CCC[C@H](C)N1C(=O)CSc1nnc(COc2ccccc2)n1C
InChIInChI=1S/C19H26N4O2S/c1-14-8-7-9-15(2)23(14)18(24)13-26-19-21-20-17(22(19)3)12-25-16-10-5-4-6-11-16/h4-6,10-11,14-15H,7-9,12-13H2,1-3H3/t14-,15+
InChIKeyOGGQXXNIZYFYQP-GASCZTMLSA-N
XLogP3.28
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-[(4-bromophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 3170268
2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone
CID 1163718
1-(2-methyl-2,3-dihydroindol-1-yl)-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 3181995
2-[[4-benzyl-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 1172607
1-(2,6-dimethylpiperidin-1-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 3149050
N-cycloheptyl-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19733214
N-[[5-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-N-phenylmethanesulfonamide
CID 26368813
1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[[4-ethyl-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1172592
2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 3170260
2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone
CID 1165947
1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylethanone
CID 7421071
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylethanone
CID 7421075

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 1163724) is 1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is C[C@@H]1CCC[C@H](C)N1C(=O)CSc1nnc(COc2ccccc2)n1C.
What is the InChIKey of 1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is OGGQXXNIZYFYQP-GASCZTMLSA-N. The full InChI is InChI=1S/C19H26N4O2S/c1-14-8-7-9-15(2)23(14)18(24)13-26-19-21-20-17(22(19)3)12-25-16-10-5-4-6-11-16/h4-6,10-11,14-15H,7-9,12-13H2,1-3H3/t14-,15+.
What are the key properties of 1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 374.51 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 1163724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).