3-[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]bicyclo[3.3.1]nonan-9-amine

C18H23N3O3S — CID 128744634

IUPAC3-[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]bicyclo[3.3.1]nonan-9-amine
SMILESCS(=O)(=O)c1ccc(-c2noc(C3CC4CCCC(C3)C4N)n2)cc1
InChIInChI=1S/C18H23N3O3S/c1-25(22,23)15-7-5-11(6-8-15)17-20-18(24-21-17)14-9-12-3-2-4-13(10-14)16(12)19/h5-8,12-14,16H,2-4,9-10,19H2,1H3
InChIKeyINRRYDJIJDRUIZ-UHFFFAOYSA-N
MW361.47 g/mol
LogP2.76
Rot. Bonds3

About 3-[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]bicyclo[3.3.1]nonan-9-amine

3-[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]bicyclo[3.3.1]nonan-9-amine (PubChem CID 128744634) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is 3-[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]bicyclo[3.3.1]nonan-9-amine.

Molecular Properties

Compound Name3-[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]bicyclo[3.3.1]nonan-9-amine
PubChem CID128744634
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Name3-[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]bicyclo[3.3.1]nonan-9-amine
SMILESCS(=O)(=O)c1ccc(-c2noc(C3CC4CCCC(C3)C4N)n2)cc1
InChIInChI=1S/C18H23N3O3S/c1-25(22,23)15-7-5-11(6-8-15)17-20-18(24-21-17)14-9-12-3-2-4-13(10-14)16(12)19/h5-8,12-14,16H,2-4,9-10,19H2,1H3
InChIKeyINRRYDJIJDRUIZ-UHFFFAOYSA-N
XLogP2.76
TPSA99.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-methylsulfonylphenyl)-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 120841276
3-(4-methylsulfonylphenyl)-5-[(2R)-oxolan-2-yl]-1,2,4-oxadiazole
CID 124505405
4-[5-(oxan-4-yl)-1,2,4-oxadiazol-3-yl]benzenesulfonamide
CID 136535361
5-cyclohexyl-3-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-oxadiazole
CID 53075266
2-[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-7-oxa-5-azaspiro[3.4]octan-6-one
CID 167929850
3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-(1-methylsulfonylpiperidin-4-yl)-1,2,4-oxadiazole
CID 650498
(3S)-4-cyclopentyl-3-[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]morpholine
CID 100660221
3-(4-methylphenyl)-5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole
CID 22424714
5-[1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl]-3-(4-methylsulfonylphenyl)-1,2,4-oxadiazole
CID 24731548
cis-(1S,3R)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
CID 106323133
4-chloro-N-[4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)phenyl]benzenesulfonamide
CID 50823101
3-(4-tert-butylphenyl)-5-(1-methylsulfonylpiperidin-4-yl)-1,2,4-oxadiazole
CID 99964220

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]bicyclo[3.3.1]nonan-9-amine?
The IUPAC name of 3-[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]bicyclo[3.3.1]nonan-9-amine (CID 128744634) is 3-[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]bicyclo[3.3.1]nonan-9-amine.
What is the SMILES notation for 3-[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]bicyclo[3.3.1]nonan-9-amine?
The canonical SMILES for 3-[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]bicyclo[3.3.1]nonan-9-amine is CS(=O)(=O)c1ccc(-c2noc(C3CC4CCCC(C3)C4N)n2)cc1.
What is the InChIKey of 3-[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]bicyclo[3.3.1]nonan-9-amine?
The InChIKey is INRRYDJIJDRUIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-25(22,23)15-7-5-11(6-8-15)17-20-18(24-21-17)14-9-12-3-2-4-13(10-14)16(12)19/h5-8,12-14,16H,2-4,9-10,19H2,1H3.
What are the key properties of 3-[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]bicyclo[3.3.1]nonan-9-amine?
3-[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]bicyclo[3.3.1]nonan-9-amine has a molecular weight of 361.47 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]bicyclo[3.3.1]nonan-9-amine is sourced from PubChem (CID 128744634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).