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

C20H27N3O4S — CID 7418506

IUPAC(2R)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one
SMILESCOc1cc(OC)cc(-c2nnc(S[C@H](C)C(=O)N3[C@@H](C)CCC[C@@H]3C)o2)c1
InChIInChI=1S/C20H27N3O4S/c1-12-7-6-8-13(2)23(12)19(24)14(3)28-20-22-21-18(27-20)15-9-16(25-4)11-17(10-15)26-5/h9-14H,6-8H2,1-5H3/t12-,13-,14+/m0/s1
InChIKeyRGLKQVUYSMMJOX-MELADBBJSA-N
MW405.52 g/mol
LogP4.02
Rot. Bonds6

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

(2R)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one (PubChem CID 7418506) has the molecular formula C20H27N3O4S and a molecular weight of 405.52 g/mol. Its IUPAC name is (2R)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one
PubChem CID7418506
Molecular FormulaC20H27N3O4S
Molecular Weight405.52 g/mol
Exact Mass405.17
IUPAC Name(2R)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one
SMILESCOc1cc(OC)cc(-c2nnc(S[C@H](C)C(=O)N3[C@@H](C)CCC[C@@H]3C)o2)c1
InChIInChI=1S/C20H27N3O4S/c1-12-7-6-8-13(2)23(12)19(24)14(3)28-20-22-21-18(27-20)15-9-16(25-4)11-17(10-15)26-5/h9-14H,6-8H2,1-5H3/t12-,13-,14+/m0/s1
InChIKeyRGLKQVUYSMMJOX-MELADBBJSA-N
XLogP4.02
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one?
The IUPAC name of (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) is (2R)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one.
What is the SMILES notation for (2R)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one?
The canonical SMILES for (2R)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one is COc1cc(OC)cc(-c2nnc(S[C@H](C)C(=O)N3[C@@H](C)CCC[C@@H]3C)o2)c1.
What is the InChIKey of (2R)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one?
The InChIKey is RGLKQVUYSMMJOX-MELADBBJSA-N. The full InChI is InChI=1S/C20H27N3O4S/c1-12-7-6-8-13(2)23(12)19(24)14(3)28-20-22-21-18(27-20)15-9-16(25-4)11-17(10-15)26-5/h9-14H,6-8H2,1-5H3/t12-,13-,14+/m0/s1.
What are the key properties of (2R)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one?
(2R)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one has a molecular weight of 405.52 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one is sourced from PubChem (CID 7418506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).