[(1S)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone

C17H20N2O2S — CID 99822714

IUPAC[(1S)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone
SMILESCC(C)c1nc(C(=O)N2CCc3ccccc3[C@H]2CO)cs1
InChIInChI=1S/C17H20N2O2S/c1-11(2)16-18-14(10-22-16)17(21)19-8-7-12-5-3-4-6-13(12)15(19)9-20/h3-6,10-11,15,20H,7-9H2,1-2H3/t15-/m1/s1
InChIKeyNQGLFDROHAGBPJ-OAHLLOKOSA-N
MW316.43 g/mol
LogP3.00
Rot. Bonds3

About [(1S)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone

[(1S)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone (PubChem CID 99822714) has the molecular formula C17H20N2O2S and a molecular weight of 316.43 g/mol. Its IUPAC name is [(1S)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[(1S)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone
PubChem CID99822714
Molecular FormulaC17H20N2O2S
Molecular Weight316.43 g/mol
Exact Mass316.12
IUPAC Name[(1S)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone
SMILESCC(C)c1nc(C(=O)N2CCc3ccccc3[C@H]2CO)cs1
InChIInChI=1S/C17H20N2O2S/c1-11(2)16-18-14(10-22-16)17(21)19-8-7-12-5-3-4-6-13(12)15(19)9-20/h3-6,10-11,15,20H,7-9H2,1-2H3/t15-/m1/s1
InChIKeyNQGLFDROHAGBPJ-OAHLLOKOSA-N
XLogP3.00
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(furan-3-yl)-1,3-thiazol-4-yl]-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 126768282
[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(1,2,5-thiadiazol-3-yl)methanone
CID 91649017
[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2-methyl-5-propan-2-ylfuran-3-yl)methanone
CID 126809233
[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[1-(2-methylpropyl)pyrazol-4-yl]methanone
CID 99822666
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 120631607
(1S)-1-(hydroxymethyl)-N-[(2R)-1-methylsulfanylpropan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 97227659
2-(2-amino-1,3-thiazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 62789153
[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-quinolin-5-ylmethanone
CID 99778060
1-(hydroxymethyl)-N-(2-methyl-1-pyridin-2-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 75427125
(1S)-1-(hydroxymethyl)-N-(1-propan-2-ylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 97085974
[(1R)-2,2-dimethylcyclopropyl]-[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 99778042
tert-butyl (1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 86327718

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone?
The IUPAC name of [(1S)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone (CID 99822714) is [(1S)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [(1S)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone?
The canonical SMILES for [(1S)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone is CC(C)c1nc(C(=O)N2CCc3ccccc3[C@H]2CO)cs1.
What is the InChIKey of [(1S)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone?
The InChIKey is NQGLFDROHAGBPJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H20N2O2S/c1-11(2)16-18-14(10-22-16)17(21)19-8-7-12-5-3-4-6-13(12)15(19)9-20/h3-6,10-11,15,20H,7-9H2,1-2H3/t15-/m1/s1.
What are the key properties of [(1S)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone?
[(1S)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone has a molecular weight of 316.43 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 99822714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).