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

C28H25F2N3OS — CID 1032515

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

3,4-dihydro-1H-isoquinolin-2-yl-[2-[[(2-fluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]methanone (PubChem CID 1032515) has the molecular formula C28H25F2N3OS and a molecular weight of 489.59 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-[2-[[(2-fluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]methanone.

Molecular Properties

• Compound Name: 3,4-dihydro-1H-isoquinolin-2-yl-[2-[[(2-fluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]methanone
• PubChem CID: 1032515
• Molecular Formula: C28H25F2N3OS
• Molecular Weight: 489.59 g/mol
• Exact Mass: 489.17
• IUPAC Name: 3,4-dihydro-1H-isoquinolin-2-yl-[2-[[(2-fluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]methanone
• SMILES: O=C(c1csc(CN(Cc2ccc(F)cc2)Cc2ccccc2F)n1)N1CCc2ccccc2C1
• InChI: InChI=1S/C28H25F2N3OS/c29-24-11-9-20(10-12-24)15-32(16-23-7-3-4-8-25(23)30)18-27-31-26(19-35-27)28(34)33-14-13-21-5-1-2-6-22(21)17-33/h1-12,19H,13-18H2
• InChIKey: HSIFGEWMYSRGHL-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 36.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.59
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[2-[[(2-fluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]methanone (CID 1032515) is 3,4-dihydro-1H-isoquinolin-2-yl-[2-[[(2-fluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]methanone.

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

The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-[2-[[(2-fluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]methanone is O=C(c1csc(CN(Cc2ccc(F)cc2)Cc2ccccc2F)n1)N1CCc2ccccc2C1.

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

The InChIKey is HSIFGEWMYSRGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2N3OS/c29-24-11-9-20(10-12-24)15-32(16-23-7-3-4-8-25(23)30)18-27-31-26(19-35-27)28(34)33-14-13-21-5-1-2-6-22(21)17-33/h1-12,19H,13-18H2.

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

3,4-dihydro-1H-isoquinolin-2-yl-[2-[[(2-fluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]methanone has a molecular weight of 489.59 g/mol, XLogP of 5.82, 7 rotatable bonds, 0 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-fluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 1032515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).