(2-ethoxyphenyl)-[(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-3-yl]-2-methylpiperidin-1-yl]methanone

C20H27N3O4 — CID 121305970

IUPAC(2-ethoxyphenyl)-[(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-3-yl]-2-methylpiperidin-1-yl]methanone
SMILESCCOc1ccccc1C(=O)N1C[C@H](c2noc(C(C)(C)O)n2)CC[C@H]1C
InChIInChI=1S/C20H27N3O4/c1-5-26-16-9-7-6-8-15(16)18(24)23-12-14(11-10-13(23)2)17-21-19(27-22-17)20(3,4)25/h6-9,13-14,25H,5,10-12H2,1-4H3/t13-,14-/m1/s1
InChIKeySQTJLGCSXYDUFJ-ZIAGYGMSSA-N
MW373.45 g/mol
LogP3.10
Rot. Bonds5

About (2-ethoxyphenyl)-[(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-3-yl]-2-methylpiperidin-1-yl]methanone

(2-ethoxyphenyl)-[(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-3-yl]-2-methylpiperidin-1-yl]methanone (PubChem CID 121305970) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is (2-ethoxyphenyl)-[(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-3-yl]-2-methylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-ethoxyphenyl)-[(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-3-yl]-2-methylpiperidin-1-yl]methanone
PubChem CID121305970
Molecular FormulaC20H27N3O4
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Name(2-ethoxyphenyl)-[(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-3-yl]-2-methylpiperidin-1-yl]methanone
SMILESCCOc1ccccc1C(=O)N1C[C@H](c2noc(C(C)(C)O)n2)CC[C@H]1C
InChIInChI=1S/C20H27N3O4/c1-5-26-16-9-7-6-8-15(16)18(24)23-12-14(11-10-13(23)2)17-21-19(27-22-17)20(3,4)25/h6-9,13-14,25H,5,10-12H2,1-4H3/t13-,14-/m1/s1
InChIKeySQTJLGCSXYDUFJ-ZIAGYGMSSA-N
XLogP3.10
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2-aminophenyl)-[(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-3-yl]-2-methylpiperidin-1-yl]methanone
CID 145074212
[(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-3-yl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)thiophen-3-yl]methanone
CID 121314604
[(2R,5R)-2-methyl-5-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 121344978
(2-ethoxyphenyl)-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]-2-methylpiperidin-1-yl]methanone
CID 121314105
[2-(2,2-difluoroethoxy)phenyl]-[(2R,5R)-5-[3-(2-hydroxypropan-2-yl)-1,2-oxazol-5-yl]-2-methylpiperidin-1-yl]methanone
CID 121344716
[(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2,4-thiadiazol-3-yl]-2-methylpiperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
CID 121314580
[(2R,5R)-2-methyl-5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 121314646
[(2R,6R)-2,6-dimethylpiperidin-1-yl]-(2-ethoxyphenyl)methanone
CID 40537881
[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-(2-ethoxyphenyl)methanone
CID 53192403
(2R)-1-(2-ethoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 28819596
(2-ethoxyphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 43421165
(2-ethoxyphenyl)-[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 91888643

Frequently Asked Questions

What is the IUPAC name of (2-ethoxyphenyl)-[(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-3-yl]-2-methylpiperidin-1-yl]methanone?
The IUPAC name of (2-ethoxyphenyl)-[(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-3-yl]-2-methylpiperidin-1-yl]methanone (CID 121305970) is (2-ethoxyphenyl)-[(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-3-yl]-2-methylpiperidin-1-yl]methanone.
What is the SMILES notation for (2-ethoxyphenyl)-[(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-3-yl]-2-methylpiperidin-1-yl]methanone?
The canonical SMILES for (2-ethoxyphenyl)-[(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-3-yl]-2-methylpiperidin-1-yl]methanone is CCOc1ccccc1C(=O)N1C[C@H](c2noc(C(C)(C)O)n2)CC[C@H]1C.
What is the InChIKey of (2-ethoxyphenyl)-[(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-3-yl]-2-methylpiperidin-1-yl]methanone?
The InChIKey is SQTJLGCSXYDUFJ-ZIAGYGMSSA-N. The full InChI is InChI=1S/C20H27N3O4/c1-5-26-16-9-7-6-8-15(16)18(24)23-12-14(11-10-13(23)2)17-21-19(27-22-17)20(3,4)25/h6-9,13-14,25H,5,10-12H2,1-4H3/t13-,14-/m1/s1.
What are the key properties of (2-ethoxyphenyl)-[(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-3-yl]-2-methylpiperidin-1-yl]methanone?
(2-ethoxyphenyl)-[(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-3-yl]-2-methylpiperidin-1-yl]methanone has a molecular weight of 373.45 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxyphenyl)-[(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-3-yl]-2-methylpiperidin-1-yl]methanone is sourced from PubChem (CID 121305970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).