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

C18H23FN4OS — CID 1005672

IUPAC1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[[4-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCc1nnc(SCC(=O)N2[C@H](C)CCC[C@H]2C)n1-c1ccc(F)cc1
InChIInChI=1S/C18H23FN4OS/c1-12-5-4-6-13(2)22(12)17(24)11-25-18-21-20-14(3)23(18)16-9-7-15(19)8-10-16/h7-10,12-13H,4-6,11H2,1-3H3/t12-,13-/m1/s1
InChIKeyXSADYDZDLLJQON-CHWSQXEVSA-N
MW362.47 g/mol
LogP3.60
Rot. Bonds4

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

1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[[4-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 1005672) has the molecular formula C18H23FN4OS and a molecular weight of 362.47 g/mol. Its IUPAC name is 1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[[4-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[[4-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID1005672
Molecular FormulaC18H23FN4OS
Molecular Weight362.47 g/mol
Exact Mass362.16
IUPAC Name1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[[4-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCc1nnc(SCC(=O)N2[C@H](C)CCC[C@H]2C)n1-c1ccc(F)cc1
InChIInChI=1S/C18H23FN4OS/c1-12-5-4-6-13(2)22(12)17(24)11-25-18-21-20-14(3)23(18)16-9-7-15(19)8-10-16/h7-10,12-13H,4-6,11H2,1-3H3/t12-,13-/m1/s1
InChIKeyXSADYDZDLLJQON-CHWSQXEVSA-N
XLogP3.60
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1005602
2-[[5-(4-chlorophenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 126115263
2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone
CID 7989648
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-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 3877381
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1081387
1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1081386
2-[[5-benzyl-4-(4-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 126113249
2-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone
CID 26916451
2-[[4-(4-chlorophenyl)-5-[(1R)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone
CID 51637974
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
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 859563

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[[4-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[[4-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 1005672) is 1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[[4-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[[4-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[[4-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is Cc1nnc(SCC(=O)N2[C@H](C)CCC[C@H]2C)n1-c1ccc(F)cc1.
What is the InChIKey of 1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[[4-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is XSADYDZDLLJQON-CHWSQXEVSA-N. The full InChI is InChI=1S/C18H23FN4OS/c1-12-5-4-6-13(2)22(12)17(24)11-25-18-21-20-14(3)23(18)16-9-7-15(19)8-10-16/h7-10,12-13H,4-6,11H2,1-3H3/t12-,13-/m1/s1.
What are the key properties of 1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[[4-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[[4-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 362.47 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[[4-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 1005672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).