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

C23H22BrN3O2S — CID 112806755

IUPAC2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)N1CCc2ccccc2C1CC(=O)Nc1ncc(Cc2ccc(Br)cc2)s1
InChIInChI=1S/C23H22BrN3O2S/c1-15(28)27-11-10-17-4-2-3-5-20(17)21(27)13-22(29)26-23-25-14-19(30-23)12-16-6-8-18(24)9-7-16/h2-9,14,21H,10-13H2,1H3,(H,25,26,29)
InChIKeyPASSHAQWMKZWJX-UHFFFAOYSA-N
MW484.42 g/mol
LogP4.97
Rot. Bonds5

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

2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 112806755) 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-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]acetamide
PubChem CID112806755
Molecular FormulaC23H22BrN3O2S
Molecular Weight484.42 g/mol
Exact Mass483.06
IUPAC Name2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)N1CCc2ccccc2C1CC(=O)Nc1ncc(Cc2ccc(Br)cc2)s1
InChIInChI=1S/C23H22BrN3O2S/c1-15(28)27-11-10-17-4-2-3-5-20(17)21(27)13-22(29)26-23-25-14-19(30-23)12-16-6-8-18(24)9-7-16/h2-9,14,21H,10-13H2,1H3,(H,25,26,29)
InChIKeyPASSHAQWMKZWJX-UHFFFAOYSA-N
XLogP4.97
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.42
LogP ≤ 54.97
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-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]acetamide (CID 112806755) is 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[5-[(4-bromophenyl)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-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]acetamide is CC(=O)N1CCc2ccccc2C1CC(=O)Nc1ncc(Cc2ccc(Br)cc2)s1.
What is the InChIKey of 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is PASSHAQWMKZWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrN3O2S/c1-15(28)27-11-10-17-4-2-3-5-20(17)21(27)13-22(29)26-23-25-14-19(30-23)12-16-6-8-18(24)9-7-16/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-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]acetamide?
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 484.42 g/mol, XLogP of 4.97, 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-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 112806755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).