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

C19H24N2OS — CID 110648366

IUPAC3-(4-tert-butyl-1,3-thiazol-2-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
SMILESCC(C)(C)c1csc(CCC(=O)N2CCc3ccccc3C2)n1
InChIInChI=1S/C19H24N2OS/c1-19(2,3)16-13-23-17(20-16)8-9-18(22)21-11-10-14-6-4-5-7-15(14)12-21/h4-7,13H,8-12H2,1-3H3
InChIKeyGYXJSFIAXCACPB-UHFFFAOYSA-N
MW328.48 g/mol
LogP3.96
Rot. Bonds3

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

3-(4-tert-butyl-1,3-thiazol-2-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one (PubChem CID 110648366) has the molecular formula C19H24N2OS and a molecular weight of 328.48 g/mol. Its IUPAC name is 3-(4-tert-butyl-1,3-thiazol-2-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one.

Molecular Properties

Compound Name3-(4-tert-butyl-1,3-thiazol-2-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
PubChem CID110648366
Molecular FormulaC19H24N2OS
Molecular Weight328.48 g/mol
Exact Mass328.16
IUPAC Name3-(4-tert-butyl-1,3-thiazol-2-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
SMILESCC(C)(C)c1csc(CCC(=O)N2CCc3ccccc3C2)n1
InChIInChI=1S/C19H24N2OS/c1-19(2,3)16-13-23-17(20-16)8-9-18(22)21-11-10-14-6-4-5-7-15(14)12-21/h4-7,13H,8-12H2,1-3H3
InChIKeyGYXJSFIAXCACPB-UHFFFAOYSA-N
XLogP3.96
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.48
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-propan-2-yl-1,3-thiazol-2-yl)propan-1-one
CID 110648365
3-(4-tert-butyl-1,3-thiazol-2-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 110648650
3-(tert-butylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 60851992
2-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazol-4-yl]acetic acid
CID 94761073
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
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propan-1-one
CID 110385647
3-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutan-1-one
CID 11492360
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
3-(4-tert-butylphenyl)sulfonyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 110410948
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propan-1-one
CID 16908975
4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanenitrile
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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butyl-1,3-thiazol-2-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
The IUPAC name of 3-(4-tert-butyl-1,3-thiazol-2-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one (CID 110648366) is 3-(4-tert-butyl-1,3-thiazol-2-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one.
What is the SMILES notation for 3-(4-tert-butyl-1,3-thiazol-2-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
The canonical SMILES for 3-(4-tert-butyl-1,3-thiazol-2-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one is CC(C)(C)c1csc(CCC(=O)N2CCc3ccccc3C2)n1.
What is the InChIKey of 3-(4-tert-butyl-1,3-thiazol-2-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
The InChIKey is GYXJSFIAXCACPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2OS/c1-19(2,3)16-13-23-17(20-16)8-9-18(22)21-11-10-14-6-4-5-7-15(14)12-21/h4-7,13H,8-12H2,1-3H3.
What are the key properties of 3-(4-tert-butyl-1,3-thiazol-2-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
3-(4-tert-butyl-1,3-thiazol-2-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one has a molecular weight of 328.48 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butyl-1,3-thiazol-2-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one is sourced from PubChem (CID 110648366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).