4-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole

C14H22N2O3S — CID 11926625

IUPAC4-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1S(=O)(=O)N1CC[C@H]2CCCC[C@@H]2C1
InChIInChI=1S/C14H22N2O3S/c1-10-14(11(2)19-15-10)20(17,18)16-8-7-12-5-3-4-6-13(12)9-16/h12-13H,3-9H2,1-2H3/t12-,13-/m1/s1
InChIKeyJRWKWMFDOCYLJV-CHWSQXEVSA-N
MW298.41 g/mol
LogP2.49
Rot. Bonds2

About 4-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole

4-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole (PubChem CID 11926625) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is 4-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole
PubChem CID11926625
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Name4-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1S(=O)(=O)N1CC[C@H]2CCCC[C@@H]2C1
InChIInChI=1S/C14H22N2O3S/c1-10-14(11(2)19-15-10)20(17,18)16-8-7-12-5-3-4-6-13(12)9-16/h12-13H,3-9H2,1-2H3/t12-,13-/m1/s1
InChIKeyJRWKWMFDOCYLJV-CHWSQXEVSA-N
XLogP2.49
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[3-(chloromethyl)pyrrolidin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 63401014
1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-methylpiperidin-3-amine;hydrochloride
CID 120714917
[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-3-yl]methanol
CID 5185428
3,5-dimethyl-4-(4-pyrrolidin-2-ylpiperidin-1-yl)sulfonyl-1,2-oxazole
CID 63259650
(4aS,8aR)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 51972802
[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]methanol
CID 39373161
(3S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate
CID 7030539
1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxamide
CID 3756181
(3aR,7aS)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 138381014
3,5-dimethyl-4-(3-phenylazepan-1-yl)sulfonyl-1,2-oxazole
CID 90608649
cyclopentyl-[4-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carbonyl]piperazin-1-yl]methanone
CID 55566653
1-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]ethanone
CID 63846405

Frequently Asked Questions

What is the IUPAC name of 4-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole (CID 11926625) is 4-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole is Cc1noc(C)c1S(=O)(=O)N1CC[C@H]2CCCC[C@@H]2C1.
What is the InChIKey of 4-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is JRWKWMFDOCYLJV-CHWSQXEVSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-10-14(11(2)19-15-10)20(17,18)16-8-7-12-5-3-4-6-13(12)9-16/h12-13H,3-9H2,1-2H3/t12-,13-/m1/s1.
What are the key properties of 4-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole?
4-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 298.41 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 11926625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).