(6-bromo-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]methanone

C18H17BrN4OS — CID 75399829

IUPAC(6-bromo-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]methanone
SMILESCc1cc(Br)cc2c1CN(C(=O)c1cnc(-c3cnn(C)c3)s1)CC2
InChIInChI=1S/C18H17BrN4OS/c1-11-5-14(19)6-12-3-4-23(10-15(11)12)18(24)16-8-20-17(25-16)13-7-21-22(2)9-13/h5-9H,3-4,10H2,1-2H3
InChIKeyKLVLUVCQXUZJDI-UHFFFAOYSA-N
MW417.33 g/mol
LogP3.81
Rot. Bonds2

About (6-bromo-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]methanone

(6-bromo-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]methanone (PubChem CID 75399829) has the molecular formula C18H17BrN4OS and a molecular weight of 417.33 g/mol. Its IUPAC name is (6-bromo-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]methanone.

Molecular Properties

Compound Name(6-bromo-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]methanone
PubChem CID75399829
Molecular FormulaC18H17BrN4OS
Molecular Weight417.33 g/mol
Exact Mass416.03
IUPAC Name(6-bromo-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]methanone
SMILESCc1cc(Br)cc2c1CN(C(=O)c1cnc(-c3cnn(C)c3)s1)CC2
InChIInChI=1S/C18H17BrN4OS/c1-11-5-14(19)6-12-3-4-23(10-15(11)12)18(24)16-8-20-17(25-16)13-7-21-22(2)9-13/h5-9H,3-4,10H2,1-2H3
InChIKeyKLVLUVCQXUZJDI-UHFFFAOYSA-N
XLogP3.81
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.33
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]methanone
CID 127764086
5-(6-bromo-8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)furan-3-carboxylic acid
CID 120552668
[(3R)-3-(methylaminomethyl)piperidin-1-yl]-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]methanone
CID 124684814
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]methanone;dihydrochloride
CID 120806956
[4-(2-methylpropoxy)piperidin-1-yl]-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]methanone
CID 56788126
5-(6-bromo-8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)furan-2-carboxylic acid
CID 120552663
[3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]methanone
CID 127310888
1-(1-methylpyrazol-4-yl)-4-(2-pyridin-4-yl-1,3-thiazole-5-carbonyl)piperazin-2-one
CID 99818804
[2-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 96503107
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methanone
CID 47047815
5-(6-bromo-8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-ethylfuran-3-carboxylic acid
CID 120822744
4-[(6-bromo-8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid
CID 122022945

Frequently Asked Questions

What is the IUPAC name of (6-bromo-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]methanone?
The IUPAC name of (6-bromo-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]methanone (CID 75399829) is (6-bromo-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]methanone.
What is the SMILES notation for (6-bromo-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]methanone?
The canonical SMILES for (6-bromo-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]methanone is Cc1cc(Br)cc2c1CN(C(=O)c1cnc(-c3cnn(C)c3)s1)CC2.
What is the InChIKey of (6-bromo-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]methanone?
The InChIKey is KLVLUVCQXUZJDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN4OS/c1-11-5-14(19)6-12-3-4-23(10-15(11)12)18(24)16-8-20-17(25-16)13-7-21-22(2)9-13/h5-9H,3-4,10H2,1-2H3.
What are the key properties of (6-bromo-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]methanone?
(6-bromo-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]methanone has a molecular weight of 417.33 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]methanone is sourced from PubChem (CID 75399829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).