(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one

C19H25N3O3S — CID 7241902

IUPAC(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
SMILESCOc1ccc(-c2nnc(S[C@H](C)C(=O)N3[C@@H](C)CCC[C@@H]3C)o2)cc1
InChIInChI=1S/C19H25N3O3S/c1-12-6-5-7-13(2)22(12)18(23)14(3)26-19-21-20-17(25-19)15-8-10-16(24-4)11-9-15/h8-14H,5-7H2,1-4H3/t12-,13-,14+/m0/s1
InChIKeyLJXIFTALWZUQBB-MELADBBJSA-N
MW375.49 g/mol
LogP4.02
Rot. Bonds5

About (2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one

(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one (PubChem CID 7241902) has the molecular formula C19H25N3O3S and a molecular weight of 375.49 g/mol. Its IUPAC name is (2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one.

Molecular Properties

Compound Name(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
PubChem CID7241902
Molecular FormulaC19H25N3O3S
Molecular Weight375.49 g/mol
Exact Mass375.16
IUPAC Name(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
SMILESCOc1ccc(-c2nnc(S[C@H](C)C(=O)N3[C@@H](C)CCC[C@@H]3C)o2)cc1
InChIInChI=1S/C19H25N3O3S/c1-12-6-5-7-13(2)22(12)18(23)14(3)26-19-21-20-17(25-19)15-8-10-16(24-4)11-9-15/h8-14H,5-7H2,1-4H3/t12-,13-,14+/m0/s1
InChIKeyLJXIFTALWZUQBB-MELADBBJSA-N
XLogP4.02
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one
CID 7418506
(2S)-2-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one
CID 41271812
1-(azepan-1-yl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 51234701
N-cyclopropyl-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 4876781
2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
CID 6472531
(2R)-1-(4-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 7241900
(2R)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]propan-1-one
CID 7404300
(2R)-N-(cyclohexylcarbamoyl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 7170645
(2S)-N-(cyclohexylcarbamoyl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 7170644
(2R)-1-(4-methoxyphenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 7556826
(2S)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)propan-1-one
CID 7300720
(2R)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylpropan-1-one
CID 7683478

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one?
The IUPAC name of (2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one (CID 7241902) is (2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one.
What is the SMILES notation for (2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one?
The canonical SMILES for (2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one is COc1ccc(-c2nnc(S[C@H](C)C(=O)N3[C@@H](C)CCC[C@@H]3C)o2)cc1.
What is the InChIKey of (2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one?
The InChIKey is LJXIFTALWZUQBB-MELADBBJSA-N. The full InChI is InChI=1S/C19H25N3O3S/c1-12-6-5-7-13(2)22(12)18(23)14(3)26-19-21-20-17(25-19)15-8-10-16(24-4)11-9-15/h8-14H,5-7H2,1-4H3/t12-,13-,14+/m0/s1.
What are the key properties of (2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one?
(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one has a molecular weight of 375.49 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one is sourced from PubChem (CID 7241902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).