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

C18H23FN4O2S — CID 1431900

IUPAC1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESC[C@H]1CCC[C@H](C)N1C(=O)CSc1nnc(CNc2ccc(F)cc2)o1
InChIInChI=1S/C18H23FN4O2S/c1-12-4-3-5-13(2)23(12)17(24)11-26-18-22-21-16(25-18)10-20-15-8-6-14(19)7-9-15/h6-9,12-13,20H,3-5,10-11H2,1-2H3/t12-,13-/m0/s1
InChIKeyASKZHKIZDGKCMI-STQMWFEESA-N
MW378.47 g/mol
LogP3.70
Rot. Bonds6

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

1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (PubChem CID 1431900) has the molecular formula C18H23FN4O2S and a molecular weight of 378.47 g/mol. Its IUPAC name is 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
PubChem CID1431900
Molecular FormulaC18H23FN4O2S
Molecular Weight378.47 g/mol
Exact Mass378.15
IUPAC Name1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESC[C@H]1CCC[C@H](C)N1C(=O)CSc1nnc(CNc2ccc(F)cc2)o1
InChIInChI=1S/C18H23FN4O2S/c1-12-4-3-5-13(2)23(12)17(24)11-26-18-22-21-16(25-18)10-20-15-8-6-14(19)7-9-15/h6-9,12-13,20H,3-5,10-11H2,1-2H3/t12-,13-/m0/s1
InChIKeyASKZHKIZDGKCMI-STQMWFEESA-N
XLogP3.70
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone with MolForge

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Related Compounds

2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 1155316
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 859563
1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 859562
2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 1431905
1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 1134682
methyl 4-[[2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 1164607
N-[4-[5-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]methanesulfonamide
CID 1432839
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 862303
2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 3171542
N-(2,4-dimethylphenyl)-2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3167516
1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[[4-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1005672
1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 861905

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (CID 1431900) is 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is C[C@H]1CCC[C@H](C)N1C(=O)CSc1nnc(CNc2ccc(F)cc2)o1.
What is the InChIKey of 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The InChIKey is ASKZHKIZDGKCMI-STQMWFEESA-N. The full InChI is InChI=1S/C18H23FN4O2S/c1-12-4-3-5-13(2)23(12)17(24)11-26-18-22-21-16(25-18)10-20-15-8-6-14(19)7-9-15/h6-9,12-13,20H,3-5,10-11H2,1-2H3/t12-,13-/m0/s1.
What are the key properties of 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 378.47 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 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-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 1431900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).