(3,4-dimethoxyphenyl)-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone

C20H21N3O4S — CID 644887

IUPAC(3,4-dimethoxyphenyl)-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCCC(c3nc(-c4cccs4)no3)C2)cc1OC
InChIInChI=1S/C20H21N3O4S/c1-25-15-8-7-13(11-16(15)26-2)20(24)23-9-3-5-14(12-23)19-21-18(22-27-19)17-6-4-10-28-17/h4,6-8,10-11,14H,3,5,9,12H2,1-2H3
InChIKeyIHYYOPBLSRNGSB-UHFFFAOYSA-N
MW399.47 g/mol
LogP3.84
Rot. Bonds5

About (3,4-dimethoxyphenyl)-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone

(3,4-dimethoxyphenyl)-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone (PubChem CID 644887) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is (3,4-dimethoxyphenyl)-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3,4-dimethoxyphenyl)-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
PubChem CID644887
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name(3,4-dimethoxyphenyl)-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCCC(c3nc(-c4cccs4)no3)C2)cc1OC
InChIInChI=1S/C20H21N3O4S/c1-25-15-8-7-13(11-16(15)26-2)20(24)23-9-3-5-14(12-23)19-21-18(22-27-19)17-6-4-10-28-17/h4,6-8,10-11,14H,3,5,9,12H2,1-2H3
InChIKeyIHYYOPBLSRNGSB-UHFFFAOYSA-N
XLogP3.84
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3,4-dimethoxyphenyl)-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone?
The IUPAC name of (3,4-dimethoxyphenyl)-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone (CID 644887) is (3,4-dimethoxyphenyl)-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (3,4-dimethoxyphenyl)-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone?
The canonical SMILES for (3,4-dimethoxyphenyl)-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone is COc1ccc(C(=O)N2CCCC(c3nc(-c4cccs4)no3)C2)cc1OC.
What is the InChIKey of (3,4-dimethoxyphenyl)-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone?
The InChIKey is IHYYOPBLSRNGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-25-15-8-7-13(11-16(15)26-2)20(24)23-9-3-5-14(12-23)19-21-18(22-27-19)17-6-4-10-28-17/h4,6-8,10-11,14H,3,5,9,12H2,1-2H3.
What are the key properties of (3,4-dimethoxyphenyl)-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone?
(3,4-dimethoxyphenyl)-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone has a molecular weight of 399.47 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethoxyphenyl)-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 644887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).