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

C17H23N5OS — CID 41075438

IUPAC1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESC[C@H]1CCC[C@H](C)N1C(=O)CSc1nnc(-c2cccnc2)n1C
InChIInChI=1S/C17H23N5OS/c1-12-6-4-7-13(2)22(12)15(23)11-24-17-20-19-16(21(17)3)14-8-5-9-18-10-14/h5,8-10,12-13H,4,6-7,11H2,1-3H3/t12-,13-/m0/s1
InChIKeyQZOWNSNHEXKHTR-STQMWFEESA-N
MW345.47 g/mol
LogP2.76
Rot. Bonds4

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

1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 41075438) has the molecular formula C17H23N5OS and a molecular weight of 345.47 g/mol. Its IUPAC name is 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID41075438
Molecular FormulaC17H23N5OS
Molecular Weight345.47 g/mol
Exact Mass345.16
IUPAC Name1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESC[C@H]1CCC[C@H](C)N1C(=O)CSc1nnc(-c2cccnc2)n1C
InChIInChI=1S/C17H23N5OS/c1-12-6-4-7-13(2)22(12)15(23)11-24-17-20-19-16(21(17)3)14-8-5-9-18-10-14/h5,8-10,12-13H,4,6-7,11H2,1-3H3/t12-,13-/m0/s1
InChIKeyQZOWNSNHEXKHTR-STQMWFEESA-N
XLogP2.76
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,6-dimethylpiperidin-1-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 3149050
1-(2,6-dimethylpiperidin-1-yl)-2-[[4-(3-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 3214547
2-[[4-(3,4-dichlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 42963686
1-(3,5-dimethylpiperidin-1-yl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 78764728
1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1138475
N-cyclohexyl-N-methyl-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 78764038
N-cyclopentyl-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 860242
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 1431926
2-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 1428983
1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7897399
1-(2,6-dimethylpiperidin-1-yl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 17428918
N-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 31273615

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 41075438) is 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is C[C@H]1CCC[C@H](C)N1C(=O)CSc1nnc(-c2cccnc2)n1C.
What is the InChIKey of 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is QZOWNSNHEXKHTR-STQMWFEESA-N. The full InChI is InChI=1S/C17H23N5OS/c1-12-6-4-7-13(2)22(12)15(23)11-24-17-20-19-16(21(17)3)14-8-5-9-18-10-14/h5,8-10,12-13H,4,6-7,11H2,1-3H3/t12-,13-/m0/s1.
What are the key properties of 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 345.47 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 41075438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).