4-[(1-ethyl-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-3,5-dimethyl-1,2-oxazole

C17H22N2O3S — CID 110289034

IUPAC4-[(1-ethyl-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-3,5-dimethyl-1,2-oxazole
SMILESCCC1c2ccc(C)cc2CCN1S(=O)(=O)c1c(C)noc1C
InChIInChI=1S/C17H22N2O3S/c1-5-16-15-7-6-11(2)10-14(15)8-9-19(16)23(20,21)17-12(3)18-22-13(17)4/h6-7,10,16H,5,8-9H2,1-4H3
InChIKeyVMFPZNJNSWLNPJ-UHFFFAOYSA-N
MW334.44 g/mol
LogP3.30
Rot. Bonds3

About 4-[(1-ethyl-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-3,5-dimethyl-1,2-oxazole

4-[(1-ethyl-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-3,5-dimethyl-1,2-oxazole (PubChem CID 110289034) has the molecular formula C17H22N2O3S and a molecular weight of 334.44 g/mol. Its IUPAC name is 4-[(1-ethyl-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[(1-ethyl-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-3,5-dimethyl-1,2-oxazole
PubChem CID110289034
Molecular FormulaC17H22N2O3S
Molecular Weight334.44 g/mol
Exact Mass334.14
IUPAC Name4-[(1-ethyl-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-3,5-dimethyl-1,2-oxazole
SMILESCCC1c2ccc(C)cc2CCN1S(=O)(=O)c1c(C)noc1C
InChIInChI=1S/C17H22N2O3S/c1-5-16-15-7-6-11(2)10-14(15)8-9-19(16)23(20,21)17-12(3)18-22-13(17)4/h6-7,10,16H,5,8-9H2,1-4H3
InChIKeyVMFPZNJNSWLNPJ-UHFFFAOYSA-N
XLogP3.30
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[(1-ethyl-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-3,5-dimethyl-1,2-oxazole with MolForge

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Related Compounds

4-[(1-ethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]-3,5-dimethyl-1,2-oxazole
CID 70774699
5-[(1-ethyl-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1,3-dihydrobenzimidazol-2-one
CID 110628179
[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidin-2-yl]-(2,5-dimethylphenyl)methanone
CID 110410934
3,5-dimethyl-4-(2-phenylazetidin-1-yl)sulfonyl-1,2-oxazole
CID 75461129
4-[(2R)-2-(3-ethyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 92894200
4-[(5-chloro-2,3-dihydroindol-1-yl)sulfonyl]-3,5-dimethyl-1,2-oxazole
CID 110714201
2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3,4-dihydro-1H-isoquinolin-7-amine
CID 28707261
4-[(2R)-2-(2-ethylpyrazol-3-yl)pyrrolidin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 92870330
4-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-ylsulfonyl)-3,5-dimethyl-1,2-oxazole
CID 110290909
1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-(3-ethylphenyl)pyrrolidine-2-carboxamide
CID 17415195
[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3-methylpyrrolidin-2-yl]methanol
CID 102786141
1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-2-carbaldehyde
CID 63846213

Frequently Asked Questions

What is the IUPAC name of 4-[(1-ethyl-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[(1-ethyl-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-3,5-dimethyl-1,2-oxazole (CID 110289034) is 4-[(1-ethyl-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[(1-ethyl-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[(1-ethyl-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-3,5-dimethyl-1,2-oxazole is CCC1c2ccc(C)cc2CCN1S(=O)(=O)c1c(C)noc1C.
What is the InChIKey of 4-[(1-ethyl-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is VMFPZNJNSWLNPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3S/c1-5-16-15-7-6-11(2)10-14(15)8-9-19(16)23(20,21)17-12(3)18-22-13(17)4/h6-7,10,16H,5,8-9H2,1-4H3.
What are the key properties of 4-[(1-ethyl-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-3,5-dimethyl-1,2-oxazole?
4-[(1-ethyl-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 334.44 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-ethyl-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 110289034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).