azepan-1-yl-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]methanone

C16H19N3O4S — CID 22579327

IUPACazepan-1-yl-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]methanone
SMILESO=C(c1nc(CS(=O)(=O)c2ccccc2)no1)N1CCCCCC1
InChIInChI=1S/C16H19N3O4S/c20-16(19-10-6-1-2-7-11-19)15-17-14(18-23-15)12-24(21,22)13-8-4-3-5-9-13/h3-5,8-9H,1-2,6-7,10-12H2
InChIKeyYCTWOULIJSQMOO-UHFFFAOYSA-N
MW349.41 g/mol
LogP2.06
Rot. Bonds4

About azepan-1-yl-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]methanone

azepan-1-yl-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]methanone (PubChem CID 22579327) has the molecular formula C16H19N3O4S and a molecular weight of 349.41 g/mol. Its IUPAC name is azepan-1-yl-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]methanone
PubChem CID22579327
Molecular FormulaC16H19N3O4S
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC Nameazepan-1-yl-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]methanone
SMILESO=C(c1nc(CS(=O)(=O)c2ccccc2)no1)N1CCCCCC1
InChIInChI=1S/C16H19N3O4S/c20-16(19-10-6-1-2-7-11-19)15-17-14(18-23-15)12-24(21,22)13-8-4-3-5-9-13/h3-5,8-9H,1-2,6-7,10-12H2
InChIKeyYCTWOULIJSQMOO-UHFFFAOYSA-N
XLogP2.06
TPSA93.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazole-5-carbonyl]piperidine-4-carboxylate
CID 22579326
[3-[(4-chlorophenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]-(4-cyclohexylpiperazin-1-yl)methanone
CID 46354970
[3-[2-(benzenesulfonyl)ethyl]-1,2,4-oxadiazol-5-yl]-(4-phenylpiperazin-1-yl)methanone
CID 53133732
3-(benzenesulfonylmethyl)-N-propan-2-yl-1,2,4-oxadiazole-5-carboxamide
CID 46354958
3-(benzenesulfonylmethyl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamide
CID 22579368
azepan-1-yl-[5-(benzenesulfonylmethyl)furan-2-yl]methanone
CID 4790235
3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one
CID 46354995
3-[(2-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazole-5-carboxylic acid
CID 53213816
3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]-1-morpholin-4-ylpropan-1-one
CID 46354987
3-(benzenesulfonylmethyl)-N-(pyridin-4-ylmethyl)-1,2,4-oxadiazole-5-carboxamide
CID 5299617
3-[[5-(piperidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]methyl]quinazolin-4-one
CID 53060346
3-[[5-(azepane-1-carbonyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propanoic acid
CID 25219316

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]methanone?
The IUPAC name of azepan-1-yl-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]methanone (CID 22579327) is azepan-1-yl-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]methanone.
What is the SMILES notation for azepan-1-yl-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]methanone?
The canonical SMILES for azepan-1-yl-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]methanone is O=C(c1nc(CS(=O)(=O)c2ccccc2)no1)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]methanone?
The InChIKey is YCTWOULIJSQMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4S/c20-16(19-10-6-1-2-7-11-19)15-17-14(18-23-15)12-24(21,22)13-8-4-3-5-9-13/h3-5,8-9H,1-2,6-7,10-12H2.
What are the key properties of azepan-1-yl-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]methanone?
azepan-1-yl-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]methanone has a molecular weight of 349.41 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]methanone is sourced from PubChem (CID 22579327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).