3-[[(1S)-1-propyl-3,4-dihydro-1H-isoquinolin-2-yl]sulfonylmethyl]-1,2-oxazole

C16H20N2O3S — CID 97217878

IUPAC3-[[(1S)-1-propyl-3,4-dihydro-1H-isoquinolin-2-yl]sulfonylmethyl]-1,2-oxazole
SMILESCCC[C@H]1c2ccccc2CCN1S(=O)(=O)Cc1ccon1
InChIInChI=1S/C16H20N2O3S/c1-2-5-16-15-7-4-3-6-13(15)8-10-18(16)22(19,20)12-14-9-11-21-17-14/h3-4,6-7,9,11,16H,2,5,8,10,12H2,1H3/t16-/m0/s1
InChIKeyQOGDAMNLGYLGBG-INIZCTEOSA-N
MW320.41 g/mol
LogP2.90
Rot. Bonds5

About 3-[[(1S)-1-propyl-3,4-dihydro-1H-isoquinolin-2-yl]sulfonylmethyl]-1,2-oxazole

3-[[(1S)-1-propyl-3,4-dihydro-1H-isoquinolin-2-yl]sulfonylmethyl]-1,2-oxazole (PubChem CID 97217878) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is 3-[[(1S)-1-propyl-3,4-dihydro-1H-isoquinolin-2-yl]sulfonylmethyl]-1,2-oxazole.

Molecular Properties

Compound Name3-[[(1S)-1-propyl-3,4-dihydro-1H-isoquinolin-2-yl]sulfonylmethyl]-1,2-oxazole
PubChem CID97217878
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Name3-[[(1S)-1-propyl-3,4-dihydro-1H-isoquinolin-2-yl]sulfonylmethyl]-1,2-oxazole
SMILESCCC[C@H]1c2ccccc2CCN1S(=O)(=O)Cc1ccon1
InChIInChI=1S/C16H20N2O3S/c1-2-5-16-15-7-4-3-6-13(15)8-10-18(16)22(19,20)12-14-9-11-21-17-14/h3-4,6-7,9,11,16H,2,5,8,10,12H2,1H3/t16-/m0/s1
InChIKeyQOGDAMNLGYLGBG-INIZCTEOSA-N
XLogP2.90
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)methanamine
CID 113369044
[3-methyl-1-(1,2-oxazol-3-ylmethylsulfonyl)pyrrolidin-2-yl]methanol
CID 154789710
(1R)-2-benzylsulfonyl-1-methyl-3,4-dihydro-1H-isoquinoline
CID 153432800
1-(aminomethyl)-N-tert-butyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 114804954
(1S)-N-(1,2-oxazol-3-ylmethylsulfonyl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 99714923
[5-(methoxymethyl)-1,2-oxazol-3-yl]-(1-propyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 75374453
2-[1-(methylsulfonylmethyl)cyclopropyl]-1-(1-propyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 84585617
(1S)-1-benzyl-N-ethyl-N-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 97102375
1-butyl-2-phenyl-3,4-dihydro-1H-isoquinoline
CID 132543559
N-cyclopropyl-N-(2,3-dihydro-1H-inden-2-yl)-1-(1,2-oxazol-3-yl)methanesulfonamide
CID 71997640
(4-methylthiadiazol-5-yl)-[(1S)-1-propyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 99796051
1-(2-chlorophenyl)-N-propyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 110628137

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S)-1-propyl-3,4-dihydro-1H-isoquinolin-2-yl]sulfonylmethyl]-1,2-oxazole?
The IUPAC name of 3-[[(1S)-1-propyl-3,4-dihydro-1H-isoquinolin-2-yl]sulfonylmethyl]-1,2-oxazole (CID 97217878) is 3-[[(1S)-1-propyl-3,4-dihydro-1H-isoquinolin-2-yl]sulfonylmethyl]-1,2-oxazole.
What is the SMILES notation for 3-[[(1S)-1-propyl-3,4-dihydro-1H-isoquinolin-2-yl]sulfonylmethyl]-1,2-oxazole?
The canonical SMILES for 3-[[(1S)-1-propyl-3,4-dihydro-1H-isoquinolin-2-yl]sulfonylmethyl]-1,2-oxazole is CCC[C@H]1c2ccccc2CCN1S(=O)(=O)Cc1ccon1.
What is the InChIKey of 3-[[(1S)-1-propyl-3,4-dihydro-1H-isoquinolin-2-yl]sulfonylmethyl]-1,2-oxazole?
The InChIKey is QOGDAMNLGYLGBG-INIZCTEOSA-N. The full InChI is InChI=1S/C16H20N2O3S/c1-2-5-16-15-7-4-3-6-13(15)8-10-18(16)22(19,20)12-14-9-11-21-17-14/h3-4,6-7,9,11,16H,2,5,8,10,12H2,1H3/t16-/m0/s1.
What are the key properties of 3-[[(1S)-1-propyl-3,4-dihydro-1H-isoquinolin-2-yl]sulfonylmethyl]-1,2-oxazole?
3-[[(1S)-1-propyl-3,4-dihydro-1H-isoquinolin-2-yl]sulfonylmethyl]-1,2-oxazole has a molecular weight of 320.41 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S)-1-propyl-3,4-dihydro-1H-isoquinolin-2-yl]sulfonylmethyl]-1,2-oxazole is sourced from PubChem (CID 97217878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).