3-[(2S)-1-(benzenesulfonyl)azepan-2-yl]-5-(methoxymethyl)-1,2,4-oxadiazole

C16H21N3O4S — CID 97344881

IUPAC3-[(2S)-1-(benzenesulfonyl)azepan-2-yl]-5-(methoxymethyl)-1,2,4-oxadiazole
SMILESCOCc1nc([C@@H]2CCCCCN2S(=O)(=O)c2ccccc2)no1
InChIInChI=1S/C16H21N3O4S/c1-22-12-15-17-16(18-23-15)14-10-6-3-7-11-19(14)24(20,21)13-8-4-2-5-9-13/h2,4-5,8-9,14H,3,6-7,10-12H2,1H3/t14-/m0/s1
InChIKeyLZFHIZLHWWMCRG-AWEZNQCLSA-N
MW351.43 g/mol
LogP2.52
Rot. Bonds5

About 3-[(2S)-1-(benzenesulfonyl)azepan-2-yl]-5-(methoxymethyl)-1,2,4-oxadiazole

3-[(2S)-1-(benzenesulfonyl)azepan-2-yl]-5-(methoxymethyl)-1,2,4-oxadiazole (PubChem CID 97344881) has the molecular formula C16H21N3O4S and a molecular weight of 351.43 g/mol. Its IUPAC name is 3-[(2S)-1-(benzenesulfonyl)azepan-2-yl]-5-(methoxymethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(2S)-1-(benzenesulfonyl)azepan-2-yl]-5-(methoxymethyl)-1,2,4-oxadiazole
PubChem CID97344881
Molecular FormulaC16H21N3O4S
Molecular Weight351.43 g/mol
Exact Mass351.13
IUPAC Name3-[(2S)-1-(benzenesulfonyl)azepan-2-yl]-5-(methoxymethyl)-1,2,4-oxadiazole
SMILESCOCc1nc([C@@H]2CCCCCN2S(=O)(=O)c2ccccc2)no1
InChIInChI=1S/C16H21N3O4S/c1-22-12-15-17-16(18-23-15)14-10-6-3-7-11-19(14)24(20,21)13-8-4-2-5-9-13/h2,4-5,8-9,14H,3,6-7,10-12H2,1H3/t14-/m0/s1
InChIKeyLZFHIZLHWWMCRG-AWEZNQCLSA-N
XLogP2.52
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-(methoxymethyl)-3-[(2S)-1-piperidin-1-ylsulfonylazepan-2-yl]-1,2,4-oxadiazole
CID 97344886
[2-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]-phenylmethanone
CID 75475073
3-[1-(2-cyclopropylpyrimidin-4-yl)azepan-2-yl]-5-(methoxymethyl)-1,2,4-oxadiazole
CID 75474342
5-[1-(benzenesulfonyl)piperidin-2-yl]-3-ethyl-1,2,4-oxadiazole
CID 56728144
(2S)-1-(benzenesulfonyl)-2-(4-methoxyphenyl)azepane
CID 38257339
(2R)-1-(benzenesulfonyl)-2-(4-methoxyphenyl)azepane
CID 38257342
2-(2-fluorophenyl)-1-[(2R)-2-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]ethanone
CID 97345541
2-(2-fluorophenyl)-1-[(2S)-2-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]ethanone
CID 97345540
[2-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]-(6-methyl-2-pyridinyl)methanone
CID 75475086
2-hydroxy-1-[2-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]ethanone
CID 110269475
5-[(2S)-1-(benzenesulfonyl)pyrrolidin-2-yl]-3-ethyl-1,2-oxazole
CID 92894119
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 42983453

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-(benzenesulfonyl)azepan-2-yl]-5-(methoxymethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[(2S)-1-(benzenesulfonyl)azepan-2-yl]-5-(methoxymethyl)-1,2,4-oxadiazole (CID 97344881) is 3-[(2S)-1-(benzenesulfonyl)azepan-2-yl]-5-(methoxymethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(2S)-1-(benzenesulfonyl)azepan-2-yl]-5-(methoxymethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[(2S)-1-(benzenesulfonyl)azepan-2-yl]-5-(methoxymethyl)-1,2,4-oxadiazole is COCc1nc([C@@H]2CCCCCN2S(=O)(=O)c2ccccc2)no1.
What is the InChIKey of 3-[(2S)-1-(benzenesulfonyl)azepan-2-yl]-5-(methoxymethyl)-1,2,4-oxadiazole?
The InChIKey is LZFHIZLHWWMCRG-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H21N3O4S/c1-22-12-15-17-16(18-23-15)14-10-6-3-7-11-19(14)24(20,21)13-8-4-2-5-9-13/h2,4-5,8-9,14H,3,6-7,10-12H2,1H3/t14-/m0/s1.
What are the key properties of 3-[(2S)-1-(benzenesulfonyl)azepan-2-yl]-5-(methoxymethyl)-1,2,4-oxadiazole?
3-[(2S)-1-(benzenesulfonyl)azepan-2-yl]-5-(methoxymethyl)-1,2,4-oxadiazole has a molecular weight of 351.43 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-(benzenesulfonyl)azepan-2-yl]-5-(methoxymethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 97344881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).