4-[[2-[7-(2-oxo-1,3-oxazolidin-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazol-5-yl]methyl]benzonitrile

C23H20N4O2S — CID 138571209

IUPAC4-[[2-[7-(2-oxo-1,3-oxazolidin-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazol-5-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cc2cnc(N3CCc4ccc(N5CCOC5=O)cc4C3)s2)cc1
InChIInChI=1S/C23H20N4O2S/c24-13-17-3-1-16(2-4-17)11-21-14-25-22(30-21)26-8-7-18-5-6-20(12-19(18)15-26)27-9-10-29-23(27)28/h1-6,12,14H,7-11,15H2
InChIKeyKSWQPKJLLLUQPD-UHFFFAOYSA-N
MW416.51 g/mol
LogP4.12
Rot. Bonds4

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

4-[[2-[7-(2-oxo-1,3-oxazolidin-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazol-5-yl]methyl]benzonitrile (PubChem CID 138571209) has the molecular formula C23H20N4O2S and a molecular weight of 416.51 g/mol. Its IUPAC name is 4-[[2-[7-(2-oxo-1,3-oxazolidin-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazol-5-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[2-[7-(2-oxo-1,3-oxazolidin-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazol-5-yl]methyl]benzonitrile
PubChem CID138571209
Molecular FormulaC23H20N4O2S
Molecular Weight416.51 g/mol
Exact Mass416.13
IUPAC Name4-[[2-[7-(2-oxo-1,3-oxazolidin-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazol-5-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cc2cnc(N3CCc4ccc(N5CCOC5=O)cc4C3)s2)cc1
InChIInChI=1S/C23H20N4O2S/c24-13-17-3-1-16(2-4-17)11-21-14-25-22(30-21)26-8-7-18-5-6-20(12-19(18)15-26)27-9-10-29-23(27)28/h1-6,12,14H,7-11,15H2
InChIKeyKSWQPKJLLLUQPD-UHFFFAOYSA-N
XLogP4.12
TPSA69.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[[2-[7-(2-oxo-1,3-oxazolidin-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazol-5-yl]methyl]benzonitrile with MolForge

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Related Compounds

US11459321, Example 50
CID 138571173
US11459321, Example 35
CID 138571194
US11459321, Example 44
CID 138571195
US11459321, Example 56
CID 138571197
US11459321, Example 57
CID 138571198
US11459321, Example 59
CID 138571199
US11459321, Example 24
CID 138571203
US11459321, Example 34
CID 138571208
US11459321, Example 32
CID 138571210
US11459321, Example 31
CID 138571211
US11459321, Example 29
CID 138571223
US11459321, Example 36
CID 138571224

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[7-(2-oxo-1,3-oxazolidin-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazol-5-yl]methyl]benzonitrile?
The IUPAC name of 4-[[2-[7-(2-oxo-1,3-oxazolidin-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazol-5-yl]methyl]benzonitrile (CID 138571209) is 4-[[2-[7-(2-oxo-1,3-oxazolidin-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazol-5-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[2-[7-(2-oxo-1,3-oxazolidin-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazol-5-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[2-[7-(2-oxo-1,3-oxazolidin-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazol-5-yl]methyl]benzonitrile is N#Cc1ccc(Cc2cnc(N3CCc4ccc(N5CCOC5=O)cc4C3)s2)cc1.
What is the InChIKey of 4-[[2-[7-(2-oxo-1,3-oxazolidin-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazol-5-yl]methyl]benzonitrile?
The InChIKey is KSWQPKJLLLUQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O2S/c24-13-17-3-1-16(2-4-17)11-21-14-25-22(30-21)26-8-7-18-5-6-20(12-19(18)15-26)27-9-10-29-23(27)28/h1-6,12,14H,7-11,15H2.
What are the key properties of 4-[[2-[7-(2-oxo-1,3-oxazolidin-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazol-5-yl]methyl]benzonitrile?
4-[[2-[7-(2-oxo-1,3-oxazolidin-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazol-5-yl]methyl]benzonitrile has a molecular weight of 416.51 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[7-(2-oxo-1,3-oxazolidin-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazol-5-yl]methyl]benzonitrile is sourced from PubChem (CID 138571209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).