1-(azepan-1-yl)-2-[[5-(2,6-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]ethanone

C18H23N3O6S — CID 3493051

IUPAC1-(azepan-1-yl)-2-[[5-(2,6-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]ethanone
SMILESCOc1cccc(OC)c1-c1nnc(S(=O)(=O)CC(=O)N2CCCCCC2)o1
InChIInChI=1S/C18H23N3O6S/c1-25-13-8-7-9-14(26-2)16(13)17-19-20-18(27-17)28(23,24)12-15(22)21-10-5-3-4-6-11-21/h7-9H,3-6,10-12H2,1-2H3
InChIKeyKCVKLWYBSWOWPT-UHFFFAOYSA-N
MW409.46 g/mol
LogP1.93
Rot. Bonds6

About 1-(azepan-1-yl)-2-[[5-(2,6-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]ethanone

1-(azepan-1-yl)-2-[[5-(2,6-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]ethanone (PubChem CID 3493051) has the molecular formula C18H23N3O6S and a molecular weight of 409.46 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[[5-(2,6-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[[5-(2,6-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]ethanone
PubChem CID3493051
Molecular FormulaC18H23N3O6S
Molecular Weight409.46 g/mol
Exact Mass409.13
IUPAC Name1-(azepan-1-yl)-2-[[5-(2,6-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]ethanone
SMILESCOc1cccc(OC)c1-c1nnc(S(=O)(=O)CC(=O)N2CCCCCC2)o1
InChIInChI=1S/C18H23N3O6S/c1-25-13-8-7-9-14(26-2)16(13)17-19-20-18(27-17)28(23,24)12-15(22)21-10-5-3-4-6-11-21/h7-9H,3-6,10-12H2,1-2H3
InChIKeyKCVKLWYBSWOWPT-UHFFFAOYSA-N
XLogP1.93
TPSA111.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-(azepan-1-yl)-2-[[5-(2,6-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]ethanone with MolForge

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Related Compounds

2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]-1-piperidin-1-ylethanone
CID 5207611
2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]-1-piperidin-1-ylethanone
CID 4135331
1-(azepan-1-yl)-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]ethanone
CID 4204393
2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]-1-pyrrolidin-1-ylethanone
CID 5110109
2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]-1-piperidin-1-ylethanone
CID 5080102
2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]-1-(3-methylpiperidin-1-yl)ethanone
CID 5010101
2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]-1-(3-methylpiperidin-1-yl)ethanone
CID 4150566
ethyl 4-[2-[[5-(2,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]piperazine-1-carboxylate
CID 3672631
2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 3530849
1-(3,5-dimethylpiperidin-1-yl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]ethanone
CID 4605622
2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 4170723
2-[[5-(2,6-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 43952593

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[[5-(2,6-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[[5-(2,6-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]ethanone (CID 3493051) is 1-(azepan-1-yl)-2-[[5-(2,6-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[[5-(2,6-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[[5-(2,6-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]ethanone is COc1cccc(OC)c1-c1nnc(S(=O)(=O)CC(=O)N2CCCCCC2)o1.
What is the InChIKey of 1-(azepan-1-yl)-2-[[5-(2,6-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]ethanone?
The InChIKey is KCVKLWYBSWOWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O6S/c1-25-13-8-7-9-14(26-2)16(13)17-19-20-18(27-17)28(23,24)12-15(22)21-10-5-3-4-6-11-21/h7-9H,3-6,10-12H2,1-2H3.
What are the key properties of 1-(azepan-1-yl)-2-[[5-(2,6-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]ethanone?
1-(azepan-1-yl)-2-[[5-(2,6-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]ethanone has a molecular weight of 409.46 g/mol, XLogP of 1.93, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[[5-(2,6-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]ethanone is sourced from PubChem (CID 3493051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).