(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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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).