2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]acetamide

C23H22BrN3O2S — CID 55415432

IUPAC2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)N1CCc2ccccc2C1CC(=O)Nc1nc(-c2ccc(Br)cc2)c(C)s1
InChIInChI=1S/C23H22BrN3O2S/c1-14-22(17-7-9-18(24)10-8-17)26-23(30-14)25-21(29)13-20-19-6-4-3-5-16(19)11-12-27(20)15(2)28/h3-10,20H,11-13H2,1-2H3,(H,25,26,29)
InChIKeyIZBILHMVFKRMOK-UHFFFAOYSA-N
MW484.42 g/mol
LogP5.36
Rot. Bonds4

About 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]acetamide

2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]acetamide (PubChem CID 55415432) has the molecular formula C23H22BrN3O2S and a molecular weight of 484.42 g/mol. Its IUPAC name is 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]acetamide
PubChem CID55415432
Molecular FormulaC23H22BrN3O2S
Molecular Weight484.42 g/mol
Exact Mass483.06
IUPAC Name2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)N1CCc2ccccc2C1CC(=O)Nc1nc(-c2ccc(Br)cc2)c(C)s1
InChIInChI=1S/C23H22BrN3O2S/c1-14-22(17-7-9-18(24)10-8-17)26-23(30-14)25-21(29)13-20-19-6-4-3-5-16(19)11-12-27(20)15(2)28/h3-10,20H,11-13H2,1-2H3,(H,25,26,29)
InChIKeyIZBILHMVFKRMOK-UHFFFAOYSA-N
XLogP5.36
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.42
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]acetamide
CID 112806755
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetamide
CID 78866699
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[2-(4-bromoanilino)-2-oxoethyl]acetamide
CID 55878621
2-[(1S)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-(4,5-dihydro-1,3-thiazol-2-yl)acetamide
CID 95230355
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-ethylacetamide
CID 134049116
2-bromo-N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]acetamide
CID 87665805
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide
CID 78818432
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]acetamide
CID 55480646
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-(2-chloro-4-methylphenyl)acetamide
CID 134049097
2-[(1R)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(1S)-2,3-dihydro-1H-inden-1-yl]acetamide
CID 97309302
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]acetamide
CID 75869209
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[4-(cyclopropylcarbamoylamino)phenyl]acetamide
CID 55531968

Frequently Asked Questions

What is the IUPAC name of 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]acetamide (CID 55415432) is 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]acetamide is CC(=O)N1CCc2ccccc2C1CC(=O)Nc1nc(-c2ccc(Br)cc2)c(C)s1.
What is the InChIKey of 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]acetamide?
The InChIKey is IZBILHMVFKRMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrN3O2S/c1-14-22(17-7-9-18(24)10-8-17)26-23(30-14)25-21(29)13-20-19-6-4-3-5-16(19)11-12-27(20)15(2)28/h3-10,20H,11-13H2,1-2H3,(H,25,26,29).
What are the key properties of 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]acetamide?
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]acetamide has a molecular weight of 484.42 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 55415432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).