5-[1-[4-(3,4-dimethylphenyl)oxane-4-carbonyl]piperidin-3-yl]-3H-1,3,4-oxadiazol-2-one

C21H27N3O4 — CID 138058226

IUPAC5-[1-[4-(3,4-dimethylphenyl)oxane-4-carbonyl]piperidin-3-yl]-3H-1,3,4-oxadiazol-2-one
SMILESCc1ccc(C2(C(=O)N3CCCC(c4n[nH]c(=O)o4)C3)CCOCC2)cc1C
InChIInChI=1S/C21H27N3O4/c1-14-5-6-17(12-15(14)2)21(7-10-27-11-8-21)19(25)24-9-3-4-16(13-24)18-22-23-20(26)28-18/h5-6,12,16H,3-4,7-11,13H2,1-2H3,(H,23,26)
InChIKeyAFKVQMFLYDEPEM-UHFFFAOYSA-N
MW385.46 g/mol
LogP2.43
Rot. Bonds3

About 5-[1-[4-(3,4-dimethylphenyl)oxane-4-carbonyl]piperidin-3-yl]-3H-1,3,4-oxadiazol-2-one

5-[1-[4-(3,4-dimethylphenyl)oxane-4-carbonyl]piperidin-3-yl]-3H-1,3,4-oxadiazol-2-one (PubChem CID 138058226) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is 5-[1-[4-(3,4-dimethylphenyl)oxane-4-carbonyl]piperidin-3-yl]-3H-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-[1-[4-(3,4-dimethylphenyl)oxane-4-carbonyl]piperidin-3-yl]-3H-1,3,4-oxadiazol-2-one
PubChem CID138058226
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name5-[1-[4-(3,4-dimethylphenyl)oxane-4-carbonyl]piperidin-3-yl]-3H-1,3,4-oxadiazol-2-one
SMILESCc1ccc(C2(C(=O)N3CCCC(c4n[nH]c(=O)o4)C3)CCOCC2)cc1C
InChIInChI=1S/C21H27N3O4/c1-14-5-6-17(12-15(14)2)21(7-10-27-11-8-21)19(25)24-9-3-4-16(13-24)18-22-23-20(26)28-18/h5-6,12,16H,3-4,7-11,13H2,1-2H3,(H,23,26)
InChIKeyAFKVQMFLYDEPEM-UHFFFAOYSA-N
XLogP2.43
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[1-[4-(3,4-dimethylphenyl)oxane-4-carbonyl]piperidin-3-yl]-3H-1,3,4-oxadiazol-2-one with MolForge

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Related Compounds

5-(1-prop-2-enoylpiperidin-3-yl)-3H-1,3,4-oxadiazol-2-one
CID 126831695
[4-(3-fluorophenyl)oxan-4-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119396200
1-[4-(4-bromophenyl)oxane-4-carbonyl]piperidine-3-carboxylic acid
CID 119128019
[(3S)-3-aminopiperidin-1-yl]-[4-(3-bromophenyl)oxan-4-yl]methanone
CID 124593829
[3-[6-(3-methylphenyl)-2-pyridinyl]piperidin-1-yl]-(4-phenyloxan-4-yl)methanone
CID 110149301
5-[1-[2-(2,4-dichlorophenyl)acetyl]piperidin-3-yl]-3H-1,3,4-oxadiazol-2-one
CID 132971968
5-[1-(thiadiazole-5-carbonyl)piperidin-3-yl]-3H-1,3,4-oxadiazol-2-one
CID 136545040
(3S)-N-(5-methyl-2-phenoxyphenyl)-3-(2-oxo-3H-1,3,4-oxadiazol-5-yl)piperidine-1-carboxamide
CID 124741843
1-(4-phenyloxane-4-carbonyl)piperidine-3-carboxylic acid
CID 119128018
5-[1-[1-(2,2-difluorocyclopropyl)pyrazole-3-carbonyl]piperidin-3-yl]-3H-1,3,4-oxadiazol-2-one
CID 166268595
[(3R)-3-[3-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]-[4-(4-methylphenyl)oxan-4-yl]methanone
CID 129453578
methyl 7-[4-(3,4-dimethylphenyl)oxane-4-carbonyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxylate
CID 146097214

Frequently Asked Questions

What is the IUPAC name of 5-[1-[4-(3,4-dimethylphenyl)oxane-4-carbonyl]piperidin-3-yl]-3H-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-[1-[4-(3,4-dimethylphenyl)oxane-4-carbonyl]piperidin-3-yl]-3H-1,3,4-oxadiazol-2-one (CID 138058226) is 5-[1-[4-(3,4-dimethylphenyl)oxane-4-carbonyl]piperidin-3-yl]-3H-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-[1-[4-(3,4-dimethylphenyl)oxane-4-carbonyl]piperidin-3-yl]-3H-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-[1-[4-(3,4-dimethylphenyl)oxane-4-carbonyl]piperidin-3-yl]-3H-1,3,4-oxadiazol-2-one is Cc1ccc(C2(C(=O)N3CCCC(c4n[nH]c(=O)o4)C3)CCOCC2)cc1C.
What is the InChIKey of 5-[1-[4-(3,4-dimethylphenyl)oxane-4-carbonyl]piperidin-3-yl]-3H-1,3,4-oxadiazol-2-one?
The InChIKey is AFKVQMFLYDEPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-14-5-6-17(12-15(14)2)21(7-10-27-11-8-21)19(25)24-9-3-4-16(13-24)18-22-23-20(26)28-18/h5-6,12,16H,3-4,7-11,13H2,1-2H3,(H,23,26).
What are the key properties of 5-[1-[4-(3,4-dimethylphenyl)oxane-4-carbonyl]piperidin-3-yl]-3H-1,3,4-oxadiazol-2-one?
5-[1-[4-(3,4-dimethylphenyl)oxane-4-carbonyl]piperidin-3-yl]-3H-1,3,4-oxadiazol-2-one has a molecular weight of 385.46 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[4-(3,4-dimethylphenyl)oxane-4-carbonyl]piperidin-3-yl]-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 138058226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).