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

C23H22ClN3O2S — CID 55480646

IUPAC2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)N1CCc2ccccc2C1CC(=O)Nc1ncc(Cc2ccccc2Cl)s1
InChIInChI=1S/C23H22ClN3O2S/c1-15(28)27-11-10-16-6-2-4-8-19(16)21(27)13-22(29)26-23-25-14-18(30-23)12-17-7-3-5-9-20(17)24/h2-9,14,21H,10-13H2,1H3,(H,25,26,29)
InChIKeyYMEJCPSGWPFLKK-UHFFFAOYSA-N
MW439.97 g/mol
LogP4.86
Rot. Bonds5

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

2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 55480646) has the molecular formula C23H22ClN3O2S and a molecular weight of 439.97 g/mol. Its IUPAC name is 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]acetamide
PubChem CID55480646
Molecular FormulaC23H22ClN3O2S
Molecular Weight439.97 g/mol
Exact Mass439.11
IUPAC Name2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)N1CCc2ccccc2C1CC(=O)Nc1ncc(Cc2ccccc2Cl)s1
InChIInChI=1S/C23H22ClN3O2S/c1-15(28)27-11-10-16-6-2-4-8-19(16)21(27)13-22(29)26-23-25-14-18(30-23)12-17-7-3-5-9-20(17)24/h2-9,14,21H,10-13H2,1H3,(H,25,26,29)
InChIKeyYMEJCPSGWPFLKK-UHFFFAOYSA-N
XLogP4.86
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.97
LogP ≤ 54.86
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-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]acetamide
CID 75869209
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]acetamide
CID 112806755
3-amino-N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]butanamide
CID 119698331
N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide
CID 17034757
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]acetamide
CID 55415432
N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-methylsulfanylpropanamide
CID 35955297
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-(2-chloro-4-methylphenyl)acetamide
CID 134049097
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-(5-cyclopropyl-1H-imidazol-2-yl)acetamide
CID 167867059
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-ethylacetamide
CID 134049116
2-[(1S)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-(4,5-dihydro-1,3-thiazol-2-yl)acetamide
CID 95230355
N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4516531
N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-cyanoacetamide
CID 2068778

Frequently Asked Questions

What is the IUPAC name of 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]acetamide (CID 55480646) is 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]acetamide is CC(=O)N1CCc2ccccc2C1CC(=O)Nc1ncc(Cc2ccccc2Cl)s1.
What is the InChIKey of 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is YMEJCPSGWPFLKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O2S/c1-15(28)27-11-10-16-6-2-4-8-19(16)21(27)13-22(29)26-23-25-14-18(30-23)12-17-7-3-5-9-20(17)24/h2-9,14,21H,10-13H2,1H3,(H,25,26,29).
What are the key properties of 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]acetamide?
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 439.97 g/mol, XLogP of 4.86, 5 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-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 55480646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).