2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]ethanone

C21H27N3O4S — CID 45178325

IUPAC2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]ethanone
SMILESCCc1nnc(SCC(=O)N2CCCC(C(=O)c3cc(C)c(OC)c(C)c3)C2)o1
InChIInChI=1S/C21H27N3O4S/c1-5-17-22-23-21(28-17)29-12-18(25)24-8-6-7-15(11-24)19(26)16-9-13(2)20(27-4)14(3)10-16/h9-10,15H,5-8,11-12H2,1-4H3
InChIKeyXVLVUMJBSMOPQO-UHFFFAOYSA-N
MW417.53 g/mol
LogP3.47
Rot. Bonds7

About 2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]ethanone

2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]ethanone (PubChem CID 45178325) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is 2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]ethanone
PubChem CID45178325
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC Name2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]ethanone
SMILESCCc1nnc(SCC(=O)N2CCCC(C(=O)c3cc(C)c(OC)c(C)c3)C2)o1
InChIInChI=1S/C21H27N3O4S/c1-5-17-22-23-21(28-17)29-12-18(25)24-8-6-7-15(11-24)19(26)16-9-13(2)20(27-4)14(3)10-16/h9-10,15H,5-8,11-12H2,1-4H3
InChIKeyXVLVUMJBSMOPQO-UHFFFAOYSA-N
XLogP3.47
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(3S)-3-(6-methoxynaphthalene-2-carbonyl)piperidin-1-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 42362817
ethyl 2-[[3-(4-methoxy-3,5-dimethylbenzoyl)piperidine-1-carbonyl]amino]acetate
CID 23723203
(4-methoxy-3,5-dimethylphenyl)-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]methanone
CID 24793854
ethyl (3R)-1-[2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperidine-3-carboxylate
CID 7805630
(4-methoxy-3,5-dimethylphenyl)-[(3R)-1-[2-(methylamino)pyrimidine-5-carbonyl]piperidin-3-yl]methanone
CID 95726966
5-[(3S)-3-(4-methoxy-3,5-dimethylbenzoyl)piperidine-1-carbonyl]-1,2-dihydropyrazol-3-one
CID 95719495
3,4,5-trimethoxy-N-[[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 5113304
[(3R)-1-cyclopentylpiperidin-3-yl]-(4-methoxy-3,5-dimethylphenyl)methanone
CID 25279925
(3S)-1-[2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperidine-3-carboxamide
CID 8644369
[1-[4-(dimethylamino)benzoyl]piperidin-3-yl]-(4-methoxy-3,5-dimethylphenyl)methanone
CID 45199439
(4-methoxy-3,5-dimethylphenyl)-[1-(3-methylsulfanylpropyl)piperidin-3-yl]methanone
CID 45219638
(3R)-1-[2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperidine-3-carboxamide
CID 9404693

Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]ethanone (CID 45178325) is 2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]ethanone is CCc1nnc(SCC(=O)N2CCCC(C(=O)c3cc(C)c(OC)c(C)c3)C2)o1.
What is the InChIKey of 2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]ethanone?
The InChIKey is XVLVUMJBSMOPQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S/c1-5-17-22-23-21(28-17)29-12-18(25)24-8-6-7-15(11-24)19(26)16-9-13(2)20(27-4)14(3)10-16/h9-10,15H,5-8,11-12H2,1-4H3.
What are the key properties of 2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]ethanone?
2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]ethanone has a molecular weight of 417.53 g/mol, XLogP of 3.47, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 45178325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).