3-cyclohexyl-5-[[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-1,2-oxazole

C18H29N3O3S — CID 70708804

IUPAC3-cyclohexyl-5-[[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-1,2-oxazole
SMILESCS(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(Cc1cc(C3CCCCC3)no1)C2
InChIInChI=1S/C18H29N3O3S/c1-25(22,23)21-11-14-7-8-16(12-21)20(10-14)13-17-9-18(19-24-17)15-5-3-2-4-6-15/h9,14-16H,2-8,10-13H2,1H3/t14-,16-/m1/s1
InChIKeyQYQZMIPTTAOWKZ-GDBMZVCRSA-N
MW367.52 g/mol
LogP2.58
Rot. Bonds4

About 3-cyclohexyl-5-[[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-1,2-oxazole

3-cyclohexyl-5-[[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-1,2-oxazole (PubChem CID 70708804) has the molecular formula C18H29N3O3S and a molecular weight of 367.52 g/mol. Its IUPAC name is 3-cyclohexyl-5-[[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-1,2-oxazole.

Molecular Properties

Compound Name3-cyclohexyl-5-[[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-1,2-oxazole
PubChem CID70708804
Molecular FormulaC18H29N3O3S
Molecular Weight367.52 g/mol
Exact Mass367.19
IUPAC Name3-cyclohexyl-5-[[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-1,2-oxazole
SMILESCS(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(Cc1cc(C3CCCCC3)no1)C2
InChIInChI=1S/C18H29N3O3S/c1-25(22,23)21-11-14-7-8-16(12-21)20(10-14)13-17-9-18(19-24-17)15-5-3-2-4-6-15/h9,14-16H,2-8,10-13H2,1H3/t14-,16-/m1/s1
InChIKeyQYQZMIPTTAOWKZ-GDBMZVCRSA-N
XLogP2.58
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,5R)-6-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
CID 70764366
(1R,5R)-6-(1-benzofuran-2-ylmethyl)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonane
CID 72885741
(1R,5R)-6-benzyl-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonane
CID 70739460
5-[[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-3-phenyl-1,2,4-oxadiazole
CID 72864758
3-[[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]benzonitrile
CID 133109786
(3S)-4-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one
CID 95710005
(1R,5R)-3-methylsulfonyl-6-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 70715281
2-[5-[[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]furan-2-yl]benzonitrile
CID 133122364
4-[3-[[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]phenyl]morpholine
CID 133124400
6-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonane
CID 156607243
3-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-4,5-dimethyl-1,3-oxazol-2-one
CID 72926326
(1S,5S)-6-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
CID 133119763

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-5-[[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-1,2-oxazole?
The IUPAC name of 3-cyclohexyl-5-[[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-1,2-oxazole (CID 70708804) is 3-cyclohexyl-5-[[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-1,2-oxazole.
What is the SMILES notation for 3-cyclohexyl-5-[[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-1,2-oxazole?
The canonical SMILES for 3-cyclohexyl-5-[[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-1,2-oxazole is CS(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(Cc1cc(C3CCCCC3)no1)C2.
What is the InChIKey of 3-cyclohexyl-5-[[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-1,2-oxazole?
The InChIKey is QYQZMIPTTAOWKZ-GDBMZVCRSA-N. The full InChI is InChI=1S/C18H29N3O3S/c1-25(22,23)21-11-14-7-8-16(12-21)20(10-14)13-17-9-18(19-24-17)15-5-3-2-4-6-15/h9,14-16H,2-8,10-13H2,1H3/t14-,16-/m1/s1.
What are the key properties of 3-cyclohexyl-5-[[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-1,2-oxazole?
3-cyclohexyl-5-[[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-1,2-oxazole has a molecular weight of 367.52 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-5-[[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-1,2-oxazole is sourced from PubChem (CID 70708804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).