2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone

C18H23N3O4S — CID 1074048

IUPAC2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
SMILESCOc1cc(OC)cc(-c2nnc(SCC(=O)N3CCC(C)CC3)o2)c1
InChIInChI=1S/C18H23N3O4S/c1-12-4-6-21(7-5-12)16(22)11-26-18-20-19-17(25-18)13-8-14(23-2)10-15(9-13)24-3/h8-10,12H,4-7,11H2,1-3H3
InChIKeyQWRCKUWXFIXCKH-UHFFFAOYSA-N
MW377.47 g/mol
LogP3.10
Rot. Bonds6

About 2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone

2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone (PubChem CID 1074048) has the molecular formula C18H23N3O4S and a molecular weight of 377.47 g/mol. Its IUPAC name is 2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
PubChem CID1074048
Molecular FormulaC18H23N3O4S
Molecular Weight377.47 g/mol
Exact Mass377.14
IUPAC Name2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
SMILESCOc1cc(OC)cc(-c2nnc(SCC(=O)N3CCC(C)CC3)o2)c1
InChIInChI=1S/C18H23N3O4S/c1-12-4-6-21(7-5-12)16(22)11-26-18-20-19-17(25-18)13-8-14(23-2)10-15(9-13)24-3/h8-10,12H,4-7,11H2,1-3H3
InChIKeyQWRCKUWXFIXCKH-UHFFFAOYSA-N
XLogP3.10
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone (CID 1074048) is 2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone is COc1cc(OC)cc(-c2nnc(SCC(=O)N3CCC(C)CC3)o2)c1.
What is the InChIKey of 2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone?
The InChIKey is QWRCKUWXFIXCKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4S/c1-12-4-6-21(7-5-12)16(22)11-26-18-20-19-17(25-18)13-8-14(23-2)10-15(9-13)24-3/h8-10,12H,4-7,11H2,1-3H3.
What are the key properties of 2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone?
2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone has a molecular weight of 377.47 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 1074048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).