2-methyl-5-[(2S)-1-(2-methylphenyl)sulfonylazepan-2-yl]-1,3,4-oxadiazole

C16H21N3O3S — CID 164630808

IUPAC2-methyl-5-[(2S)-1-(2-methylphenyl)sulfonylazepan-2-yl]-1,3,4-oxadiazole
SMILESCc1nnc([C@@H]2CCCCCN2S(=O)(=O)c2ccccc2C)o1
InChIInChI=1S/C16H21N3O3S/c1-12-8-5-6-10-15(12)23(20,21)19-11-7-3-4-9-14(19)16-18-17-13(2)22-16/h5-6,8,10,14H,3-4,7,9,11H2,1-2H3/t14-/m0/s1
InChIKeyGCRIXLYFDSLIAE-AWEZNQCLSA-N
MW335.43 g/mol
LogP2.99
Rot. Bonds3

About 2-methyl-5-[(2S)-1-(2-methylphenyl)sulfonylazepan-2-yl]-1,3,4-oxadiazole

2-methyl-5-[(2S)-1-(2-methylphenyl)sulfonylazepan-2-yl]-1,3,4-oxadiazole (PubChem CID 164630808) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is 2-methyl-5-[(2S)-1-(2-methylphenyl)sulfonylazepan-2-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-methyl-5-[(2S)-1-(2-methylphenyl)sulfonylazepan-2-yl]-1,3,4-oxadiazole
PubChem CID164630808
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC Name2-methyl-5-[(2S)-1-(2-methylphenyl)sulfonylazepan-2-yl]-1,3,4-oxadiazole
SMILESCc1nnc([C@@H]2CCCCCN2S(=O)(=O)c2ccccc2C)o1
InChIInChI=1S/C16H21N3O3S/c1-12-8-5-6-10-15(12)23(20,21)19-11-7-3-4-9-14(19)16-18-17-13(2)22-16/h5-6,8,10,14H,3-4,7,9,11H2,1-2H3/t14-/m0/s1
InChIKeyGCRIXLYFDSLIAE-AWEZNQCLSA-N
XLogP2.99
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-5-[(2R)-1-methylsulfonylpiperidin-2-yl]-1,3,4-oxadiazole
CID 95841554
(2R)-1-(2-methylphenyl)sulfonyl-2-thiophen-2-ylazepane
CID 92502924
1-(2-methylphenyl)sulfonyl-2-(1H-pyrazol-5-yl)piperidine
CID 118741478
2-[1-(2-methylphenyl)sulfonylpiperidin-2-yl]-1H-indole
CID 113089044
2-cyclobutyl-5-[1-(3-methylphenyl)sulfonylpiperidin-2-yl]-1,3,4-oxadiazole
CID 136542510
3-[1-(2-methylphenyl)sulfonylpyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole
CID 50809457
2-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-5-[(2R)-1-methylsulfonylpiperidin-2-yl]-1,3,4-oxadiazole
CID 125020048
3-[1-(2-methylphenyl)sulfonylpyrrolidin-2-yl]-5-propyl-1,2-oxazole
CID 50809472
2-cyclohexyl-1-(2-methylphenyl)sulfonylaziridine
CID 174367697
3-methyl-4-[3-[1-(2-methylphenyl)sulfonylpiperidin-2-yl]phenyl]pyridine
CID 157370024
2-[(2R)-1-(benzenesulfonyl)piperidin-2-yl]-5-pyridin-2-yl-1,3,4-oxadiazole
CID 124952572
3-methyl-1-(2-methylphenyl)sulfonylpiperidin-2-amine
CID 107070797

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(2S)-1-(2-methylphenyl)sulfonylazepan-2-yl]-1,3,4-oxadiazole?
The IUPAC name of 2-methyl-5-[(2S)-1-(2-methylphenyl)sulfonylazepan-2-yl]-1,3,4-oxadiazole (CID 164630808) is 2-methyl-5-[(2S)-1-(2-methylphenyl)sulfonylazepan-2-yl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-methyl-5-[(2S)-1-(2-methylphenyl)sulfonylazepan-2-yl]-1,3,4-oxadiazole?
The canonical SMILES for 2-methyl-5-[(2S)-1-(2-methylphenyl)sulfonylazepan-2-yl]-1,3,4-oxadiazole is Cc1nnc([C@@H]2CCCCCN2S(=O)(=O)c2ccccc2C)o1.
What is the InChIKey of 2-methyl-5-[(2S)-1-(2-methylphenyl)sulfonylazepan-2-yl]-1,3,4-oxadiazole?
The InChIKey is GCRIXLYFDSLIAE-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H21N3O3S/c1-12-8-5-6-10-15(12)23(20,21)19-11-7-3-4-9-14(19)16-18-17-13(2)22-16/h5-6,8,10,14H,3-4,7,9,11H2,1-2H3/t14-/m0/s1.
What are the key properties of 2-methyl-5-[(2S)-1-(2-methylphenyl)sulfonylazepan-2-yl]-1,3,4-oxadiazole?
2-methyl-5-[(2S)-1-(2-methylphenyl)sulfonylazepan-2-yl]-1,3,4-oxadiazole has a molecular weight of 335.43 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(2S)-1-(2-methylphenyl)sulfonylazepan-2-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 164630808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).