3-[4-[[2-[7-(2,4-dimethylimidazol-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazol-5-yl]methyl]phenyl]-1,3-oxazolidin-2-one

C27H27N5O2S — CID 138571197

About 3-[4-[[2-[7-(2,4-dimethylimidazol-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazol-5-yl]methyl]phenyl]-1,3-oxazolidin-2-one

3-[4-[[2-[7-(2,4-dimethylimidazol-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazol-5-yl]methyl]phenyl]-1,3-oxazolidin-2-one (PubChem CID 138571197) has the molecular formula C27H27N5O2S and a molecular weight of 485.61 g/mol. Its IUPAC name is 3-[4-[[2-[7-(2,4-dimethylimidazol-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazol-5-yl]methyl]phenyl]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: 3-[4-[[2-[7-(2,4-dimethylimidazol-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazol-5-yl]methyl]phenyl]-1,3-oxazolidin-2-one
• PubChem CID: 138571197
• Molecular Formula: C27H27N5O2S
• Molecular Weight: 485.61 g/mol
• Exact Mass: 485.19
• IUPAC Name: 3-[4-[[2-[7-(2,4-dimethylimidazol-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazol-5-yl]methyl]phenyl]-1,3-oxazolidin-2-one
• SMILES: Cc1cn(-c2ccc3c(c2)CN(c2ncc(Cc4ccc(N5CCOC5=O)cc4)s2)CC3)c(C)n1
• InChI: InChI=1S/C27H27N5O2S/c1-18-16-32(19(2)29-18)24-8-5-21-9-10-30(17-22(21)14-24)26-28-15-25(35-26)13-20-3-6-23(7-4-20)31-11-12-34-27(31)33/h3-8,14-16H,9-13,17H2,1-2H3
• InChIKey: CJWZMBMMPLWBBZ-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 63.49 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.61
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-[7-(2,4-dimethylimidazol-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazol-5-yl]methyl]phenyl]-1,3-oxazolidin-2-one?

The IUPAC name of 3-[4-[[2-[7-(2,4-dimethylimidazol-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazol-5-yl]methyl]phenyl]-1,3-oxazolidin-2-one (CID 138571197) is 3-[4-[[2-[7-(2,4-dimethylimidazol-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazol-5-yl]methyl]phenyl]-1,3-oxazolidin-2-one.

What is the SMILES notation for 3-[4-[[2-[7-(2,4-dimethylimidazol-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazol-5-yl]methyl]phenyl]-1,3-oxazolidin-2-one?

The canonical SMILES for 3-[4-[[2-[7-(2,4-dimethylimidazol-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazol-5-yl]methyl]phenyl]-1,3-oxazolidin-2-one is Cc1cn(-c2ccc3c(c2)CN(c2ncc(Cc4ccc(N5CCOC5=O)cc4)s2)CC3)c(C)n1.

What is the InChIKey of 3-[4-[[2-[7-(2,4-dimethylimidazol-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazol-5-yl]methyl]phenyl]-1,3-oxazolidin-2-one?

The InChIKey is CJWZMBMMPLWBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O2S/c1-18-16-32(19(2)29-18)24-8-5-21-9-10-30(17-22(21)14-24)26-28-15-25(35-26)13-20-3-6-23(7-4-20)31-11-12-34-27(31)33/h3-8,14-16H,9-13,17H2,1-2H3.

What are the key properties of 3-[4-[[2-[7-(2,4-dimethylimidazol-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazol-5-yl]methyl]phenyl]-1,3-oxazolidin-2-one?

3-[4-[[2-[7-(2,4-dimethylimidazol-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazol-5-yl]methyl]phenyl]-1,3-oxazolidin-2-one has a molecular weight of 485.61 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[2-[7-(2,4-dimethylimidazol-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazol-5-yl]methyl]phenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 138571197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).