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

C24H24ClN3O2S — CID 75869209

IUPAC2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)N1CCc2ccccc2C1CC(=O)Nc1ncc(Cc2ccc(C)c(Cl)c2)s1
InChIInChI=1S/C24H24ClN3O2S/c1-15-7-8-17(12-21(15)25)11-19-14-26-24(31-19)27-23(30)13-22-20-6-4-3-5-18(20)9-10-28(22)16(2)29/h3-8,12,14,22H,9-11,13H2,1-2H3,(H,26,27,30)
InChIKeyNJFYIPZZBIMLMW-UHFFFAOYSA-N
MW454.00 g/mol
LogP5.17
Rot. Bonds5

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

2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 75869209) has the molecular formula C24H24ClN3O2S and a molecular weight of 454.00 g/mol. Its IUPAC name is 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]acetamide
PubChem CID75869209
Molecular FormulaC24H24ClN3O2S
Molecular Weight454.00 g/mol
Exact Mass453.13
IUPAC Name2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)N1CCc2ccccc2C1CC(=O)Nc1ncc(Cc2ccc(C)c(Cl)c2)s1
InChIInChI=1S/C24H24ClN3O2S/c1-15-7-8-17(12-21(15)25)11-19-14-26-24(31-19)27-23(30)13-22-20-6-4-3-5-18(20)9-10-28(22)16(2)29/h3-8,12,14,22H,9-11,13H2,1-2H3,(H,26,27,30)
InChIKeyNJFYIPZZBIMLMW-UHFFFAOYSA-N
XLogP5.17
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.00
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 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) is 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[5-[(3-chloro-4-methylphenyl)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-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]acetamide is CC(=O)N1CCc2ccccc2C1CC(=O)Nc1ncc(Cc2ccc(C)c(Cl)c2)s1.
What is the InChIKey of 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is NJFYIPZZBIMLMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O2S/c1-15-7-8-17(12-21(15)25)11-19-14-26-24(31-19)27-23(30)13-22-20-6-4-3-5-18(20)9-10-28(22)16(2)29/h3-8,12,14,22H,9-11,13H2,1-2H3,(H,26,27,30).
What are the key properties of 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]acetamide?
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 454.00 g/mol, XLogP of 5.17, 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-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 75869209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).