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

C17H21N3O4S — CID 4204393

IUPAC1-(azepan-1-yl)-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]ethanone
SMILESCc1cccc(-c2nnc(S(=O)(=O)CC(=O)N3CCCCCC3)o2)c1
InChIInChI=1S/C17H21N3O4S/c1-13-7-6-8-14(11-13)16-18-19-17(24-16)25(22,23)12-15(21)20-9-4-2-3-5-10-20/h6-8,11H,2-5,9-10,12H2,1H3
InChIKeyGWPGOPIWJWMBFY-UHFFFAOYSA-N
MW363.44 g/mol
LogP2.22
Rot. Bonds4

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

1-(azepan-1-yl)-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]ethanone (PubChem CID 4204393) has the molecular formula C17H21N3O4S and a molecular weight of 363.44 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]ethanone
PubChem CID4204393
Molecular FormulaC17H21N3O4S
Molecular Weight363.44 g/mol
Exact Mass363.13
IUPAC Name1-(azepan-1-yl)-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]ethanone
SMILESCc1cccc(-c2nnc(S(=O)(=O)CC(=O)N3CCCCCC3)o2)c1
InChIInChI=1S/C17H21N3O4S/c1-13-7-6-8-14(11-13)16-18-19-17(24-16)25(22,23)12-15(21)20-9-4-2-3-5-10-20/h6-8,11H,2-5,9-10,12H2,1H3
InChIKeyGWPGOPIWJWMBFY-UHFFFAOYSA-N
XLogP2.22
TPSA93.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-(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
1-(azepan-1-yl)-2-[[5-(2,6-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]ethanone
CID 3493051
1-(azepan-1-yl)-3-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 851250
2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]-1-(3-methylpiperidin-1-yl)ethanone
CID 4150566
2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]-1-piperidin-1-ylethanone
CID 5207611
2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]-1-(3-methylpiperidin-1-yl)ethanone
CID 5010101
ethyl 4-[2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]piperazine-1-carboxylate
CID 3518845
2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 3530849
ethyl 2-[[2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3638273
2-(4-chloro-3-piperidin-1-ylsulfonylphenyl)-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 53098039

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]ethanone (CID 4204393) is 1-(azepan-1-yl)-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]ethanone is Cc1cccc(-c2nnc(S(=O)(=O)CC(=O)N3CCCCCC3)o2)c1.
What is the InChIKey of 1-(azepan-1-yl)-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]ethanone?
The InChIKey is GWPGOPIWJWMBFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4S/c1-13-7-6-8-14(11-13)16-18-19-17(24-16)25(22,23)12-15(21)20-9-4-2-3-5-10-20/h6-8,11H,2-5,9-10,12H2,1H3.
What are the key properties of 1-(azepan-1-yl)-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]ethanone?
1-(azepan-1-yl)-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]ethanone has a molecular weight of 363.44 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]ethanone is sourced from PubChem (CID 4204393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).