3,4-dihydro-1H-isoquinolin-2-yl-[2-(2,4-dimethylanilino)-5-methyl-1,3-thiazol-4-yl]methanone

C22H23N3OS — CID 88563713

About 3,4-dihydro-1H-isoquinolin-2-yl-[2-(2,4-dimethylanilino)-5-methyl-1,3-thiazol-4-yl]methanone

3,4-dihydro-1H-isoquinolin-2-yl-[2-(2,4-dimethylanilino)-5-methyl-1,3-thiazol-4-yl]methanone (PubChem CID 88563713) has the molecular formula C22H23N3OS and a molecular weight of 377.51 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-[2-(2,4-dimethylanilino)-5-methyl-1,3-thiazol-4-yl]methanone.

Molecular Properties

• Compound Name: 3,4-dihydro-1H-isoquinolin-2-yl-[2-(2,4-dimethylanilino)-5-methyl-1,3-thiazol-4-yl]methanone
• PubChem CID: 88563713
• Molecular Formula: C22H23N3OS
• Molecular Weight: 377.51 g/mol
• Exact Mass: 377.16
• IUPAC Name: 3,4-dihydro-1H-isoquinolin-2-yl-[2-(2,4-dimethylanilino)-5-methyl-1,3-thiazol-4-yl]methanone
• SMILES: Cc1ccc(Nc2nc(C(=O)N3CCc4ccccc4C3)c(C)s2)c(C)c1
• InChI: InChI=1S/C22H23N3OS/c1-14-8-9-19(15(2)12-14)23-22-24-20(16(3)27-22)21(26)25-11-10-17-6-4-5-7-18(17)13-25/h4-9,12H,10-11,13H2,1-3H3,(H,23,24)
• InChIKey: BEONZDOHRORLLN-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 45.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	377.51
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[2-(2,4-dimethylanilino)-5-methyl-1,3-thiazol-4-yl]methanone?

The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[2-(2,4-dimethylanilino)-5-methyl-1,3-thiazol-4-yl]methanone (CID 88563713) is 3,4-dihydro-1H-isoquinolin-2-yl-[2-(2,4-dimethylanilino)-5-methyl-1,3-thiazol-4-yl]methanone.

What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-[2-(2,4-dimethylanilino)-5-methyl-1,3-thiazol-4-yl]methanone?

The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-[2-(2,4-dimethylanilino)-5-methyl-1,3-thiazol-4-yl]methanone is Cc1ccc(Nc2nc(C(=O)N3CCc4ccccc4C3)c(C)s2)c(C)c1.

What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-[2-(2,4-dimethylanilino)-5-methyl-1,3-thiazol-4-yl]methanone?

The InChIKey is BEONZDOHRORLLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3OS/c1-14-8-9-19(15(2)12-14)23-22-24-20(16(3)27-22)21(26)25-11-10-17-6-4-5-7-18(17)13-25/h4-9,12H,10-11,13H2,1-3H3,(H,23,24).

What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-[2-(2,4-dimethylanilino)-5-methyl-1,3-thiazol-4-yl]methanone?

3,4-dihydro-1H-isoquinolin-2-yl-[2-(2,4-dimethylanilino)-5-methyl-1,3-thiazol-4-yl]methanone has a molecular weight of 377.51 g/mol, XLogP of 5.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dihydro-1H-isoquinolin-2-yl-[2-(2,4-dimethylanilino)-5-methyl-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 88563713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).