1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-propan-2-yl-1,3-thiazol-2-yl)propan-1-one

C18H22N2OS — CID 110648365

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-propan-2-yl-1,3-thiazol-2-yl)propan-1-one
SMILESCC(C)c1csc(CCC(=O)N2CCc3ccccc3C2)n1
InChIInChI=1S/C18H22N2OS/c1-13(2)16-12-22-17(19-16)7-8-18(21)20-10-9-14-5-3-4-6-15(14)11-20/h3-6,12-13H,7-11H2,1-2H3
InChIKeyHTNZPBSGHBDUHU-UHFFFAOYSA-N
MW314.45 g/mol
LogP3.78
Rot. Bonds4

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-propan-2-yl-1,3-thiazol-2-yl)propan-1-one

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-propan-2-yl-1,3-thiazol-2-yl)propan-1-one (PubChem CID 110648365) has the molecular formula C18H22N2OS and a molecular weight of 314.45 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-propan-2-yl-1,3-thiazol-2-yl)propan-1-one.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-propan-2-yl-1,3-thiazol-2-yl)propan-1-one
PubChem CID110648365
Molecular FormulaC18H22N2OS
Molecular Weight314.45 g/mol
Exact Mass314.15
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-propan-2-yl-1,3-thiazol-2-yl)propan-1-one
SMILESCC(C)c1csc(CCC(=O)N2CCc3ccccc3C2)n1
InChIInChI=1S/C18H22N2OS/c1-13(2)16-12-22-17(19-16)7-8-18(21)20-10-9-14-5-3-4-6-15(14)11-20/h3-6,12-13H,7-11H2,1-2H3
InChIKeyHTNZPBSGHBDUHU-UHFFFAOYSA-N
XLogP3.78
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-tert-butyl-1,3-thiazol-2-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 110648366
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CID 110385647
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methyl-1,3-oxazol-4-yl)propan-1-one
CID 110679202
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypropan-1-one
CID 82112750
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-propan-2-ylacetamide
CID 113115154
2-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazol-4-yl]acetic acid
CID 94761073
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CID 16908975
4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanenitrile
CID 82113579
3-(tert-butylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 60851992
5-(3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoic acid
CID 27396946
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111615791
3-(2-amino-1,3-thiazol-4-yl)-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one
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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-propan-2-yl-1,3-thiazol-2-yl)propan-1-one?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-propan-2-yl-1,3-thiazol-2-yl)propan-1-one (CID 110648365) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-propan-2-yl-1,3-thiazol-2-yl)propan-1-one.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-propan-2-yl-1,3-thiazol-2-yl)propan-1-one?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-propan-2-yl-1,3-thiazol-2-yl)propan-1-one is CC(C)c1csc(CCC(=O)N2CCc3ccccc3C2)n1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-propan-2-yl-1,3-thiazol-2-yl)propan-1-one?
The InChIKey is HTNZPBSGHBDUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2OS/c1-13(2)16-12-22-17(19-16)7-8-18(21)20-10-9-14-5-3-4-6-15(14)11-20/h3-6,12-13H,7-11H2,1-2H3.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-propan-2-yl-1,3-thiazol-2-yl)propan-1-one?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-propan-2-yl-1,3-thiazol-2-yl)propan-1-one has a molecular weight of 314.45 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-propan-2-yl-1,3-thiazol-2-yl)propan-1-one is sourced from PubChem (CID 110648365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).