2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]-1-(3-methylpiperidin-1-yl)ethanone

C17H21N3O5S — CID 4150566

IUPAC2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]-1-(3-methylpiperidin-1-yl)ethanone
SMILESCOc1cccc(-c2nnc(S(=O)(=O)CC(=O)N3CCCC(C)C3)o2)c1
InChIInChI=1S/C17H21N3O5S/c1-12-5-4-8-20(10-12)15(21)11-26(22,23)17-19-18-16(25-17)13-6-3-7-14(9-13)24-2/h3,6-7,9,12H,4-5,8,10-11H2,1-2H3
InChIKeyQQGKZQDUHSEWQT-UHFFFAOYSA-N
MW379.44 g/mol
LogP1.78
Rot. Bonds5

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

2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]-1-(3-methylpiperidin-1-yl)ethanone (PubChem CID 4150566) has the molecular formula C17H21N3O5S and a molecular weight of 379.44 g/mol. Its IUPAC name is 2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]-1-(3-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]-1-(3-methylpiperidin-1-yl)ethanone
PubChem CID4150566
Molecular FormulaC17H21N3O5S
Molecular Weight379.44 g/mol
Exact Mass379.12
IUPAC Name2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]-1-(3-methylpiperidin-1-yl)ethanone
SMILESCOc1cccc(-c2nnc(S(=O)(=O)CC(=O)N3CCCC(C)C3)o2)c1
InChIInChI=1S/C17H21N3O5S/c1-12-5-4-8-20(10-12)15(21)11-26(22,23)17-19-18-16(25-17)13-6-3-7-14(9-13)24-2/h3,6-7,9,12H,4-5,8,10-11H2,1-2H3
InChIKeyQQGKZQDUHSEWQT-UHFFFAOYSA-N
XLogP1.78
TPSA102.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]-1-piperidin-1-ylethanone
CID 4135331
2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]-1-(3-methylpiperidin-1-yl)ethanone
CID 5010101
2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 3530849
2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 4170723
1-(3,5-dimethylpiperidin-1-yl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]ethanone
CID 4605622
1-[(3R)-3-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]propan-1-one
CID 99963843
1-(azepan-1-yl)-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]ethanone
CID 4204393
2-(3-methoxyphenyl)-5-[(3-methylpiperidin-1-yl)methyl]-1,3,4-oxadiazole
CID 110652797
1-(azepan-1-yl)-2-[[5-(2,6-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]ethanone
CID 3493051
2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]-1-pyrrolidin-1-ylethanone
CID 5110109
2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]-1-piperidin-1-ylethanone
CID 5207611
3-methoxy-N-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]benzamide
CID 112995627

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]-1-(3-methylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]-1-(3-methylpiperidin-1-yl)ethanone (CID 4150566) is 2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]-1-(3-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]-1-(3-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]-1-(3-methylpiperidin-1-yl)ethanone is COc1cccc(-c2nnc(S(=O)(=O)CC(=O)N3CCCC(C)C3)o2)c1.
What is the InChIKey of 2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]-1-(3-methylpiperidin-1-yl)ethanone?
The InChIKey is QQGKZQDUHSEWQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O5S/c1-12-5-4-8-20(10-12)15(21)11-26(22,23)17-19-18-16(25-17)13-6-3-7-14(9-13)24-2/h3,6-7,9,12H,4-5,8,10-11H2,1-2H3.
What are the key properties of 2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]-1-(3-methylpiperidin-1-yl)ethanone?
2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]-1-(3-methylpiperidin-1-yl)ethanone has a molecular weight of 379.44 g/mol, XLogP of 1.78, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]-1-(3-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 4150566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).