2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethanone

C23H22N2OS — CID 90736376

IUPAC2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethanone
SMILESCc1nc(-c2ccccc2)sc1C(=O)CC1=NC(C)(C)Cc2ccccc21
InChIInChI=1S/C23H22N2OS/c1-15-21(27-22(24-15)16-9-5-4-6-10-16)20(26)13-19-18-12-8-7-11-17(18)14-23(2,3)25-19/h4-12H,13-14H2,1-3H3
InChIKeyVDWDQSNXFNVKHJ-UHFFFAOYSA-N
MW374.51 g/mol
LogP5.52
Rot. Bonds4

About 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethanone

2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethanone (PubChem CID 90736376) has the molecular formula C23H22N2OS and a molecular weight of 374.51 g/mol. Its IUPAC name is 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethanone.

Molecular Properties

Compound Name2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethanone
PubChem CID90736376
Molecular FormulaC23H22N2OS
Molecular Weight374.51 g/mol
Exact Mass374.15
IUPAC Name2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethanone
SMILESCc1nc(-c2ccccc2)sc1C(=O)CC1=NC(C)(C)Cc2ccccc21
InChIInChI=1S/C23H22N2OS/c1-15-21(27-22(24-15)16-9-5-4-6-10-16)20(26)13-19-18-12-8-7-11-17(18)14-23(2,3)25-19/h4-12H,13-14H2,1-3H3
InChIKeyVDWDQSNXFNVKHJ-UHFFFAOYSA-N
XLogP5.52
TPSA42.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.51
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethanone with MolForge

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Related Compounds

2-hydroxy-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethanone
CID 14318557
4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 4319506
2-(6-amino-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone
CID 91595280
2-(7-amino-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone
CID 90931278
methanidyl-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)azanium
CID 59280512
N-ethyl-N,4-dimethyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 134058026
N-[3-(aminomethyl)pentan-3-yl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 119569191
N-[2-(2-hydroxyphenyl)ethyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 110427150
3-hydroxy-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)prop-2-en-1-one
CID 172677917
3,3-dimethyl-1-(nitromethyl)-4H-isoquinoline
CID 711936
2-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethanone
CID 1477677
2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylbutan-1-one
CID 22290602

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethanone?
The IUPAC name of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethanone (CID 90736376) is 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethanone.
What is the SMILES notation for 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethanone?
The canonical SMILES for 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethanone is Cc1nc(-c2ccccc2)sc1C(=O)CC1=NC(C)(C)Cc2ccccc21.
What is the InChIKey of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethanone?
The InChIKey is VDWDQSNXFNVKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2OS/c1-15-21(27-22(24-15)16-9-5-4-6-10-16)20(26)13-19-18-12-8-7-11-17(18)14-23(2,3)25-19/h4-12H,13-14H2,1-3H3.
What are the key properties of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethanone?
2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethanone has a molecular weight of 374.51 g/mol, XLogP of 5.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethanone is sourced from PubChem (CID 90736376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).