tert-butyl [5-[[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]methyl]quinolin-8-yl] carbonate

C25H22N4O3S — CID 155526942

IUPACtert-butyl [5-[[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]methyl]quinolin-8-yl] carbonate
SMILESCC(C)(C)OC(=O)Oc1ccc(Cn2c(-c3cscn3)nc3ccccc32)c2cccnc12
InChIInChI=1S/C25H22N4O3S/c1-25(2,3)32-24(30)31-21-11-10-16(17-7-6-12-26-22(17)21)13-29-20-9-5-4-8-18(20)28-23(29)19-14-33-15-27-19/h4-12,14-15H,13H2,1-3H3
InChIKeyGRJPMHCLEGJVJX-UHFFFAOYSA-N
MW458.54 g/mol
LogP6.07
Rot. Bonds4

About tert-butyl [5-[[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]methyl]quinolin-8-yl] carbonate

tert-butyl [5-[[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]methyl]quinolin-8-yl] carbonate (PubChem CID 155526942) has the molecular formula C25H22N4O3S and a molecular weight of 458.54 g/mol. Its IUPAC name is tert-butyl [5-[[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]methyl]quinolin-8-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [5-[[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]methyl]quinolin-8-yl] carbonate
PubChem CID155526942
Molecular FormulaC25H22N4O3S
Molecular Weight458.54 g/mol
Exact Mass458.14
IUPAC Nametert-butyl [5-[[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]methyl]quinolin-8-yl] carbonate
SMILESCC(C)(C)OC(=O)Oc1ccc(Cn2c(-c3cscn3)nc3ccccc32)c2cccnc12
InChIInChI=1S/C25H22N4O3S/c1-25(2,3)32-24(30)31-21-11-10-16(17-7-6-12-26-22(17)21)13-29-20-9-5-4-8-18(20)28-23(29)19-14-33-15-27-19/h4-12,14-15H,13H2,1-3H3
InChIKeyGRJPMHCLEGJVJX-UHFFFAOYSA-N
XLogP6.07
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.54
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl [5-[[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]methyl]quinolin-8-yl] carbonate?
The IUPAC name of tert-butyl [5-[[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]methyl]quinolin-8-yl] carbonate (CID 155526942) is tert-butyl [5-[[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]methyl]quinolin-8-yl] carbonate.
What is the SMILES notation for tert-butyl [5-[[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]methyl]quinolin-8-yl] carbonate?
The canonical SMILES for tert-butyl [5-[[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]methyl]quinolin-8-yl] carbonate is CC(C)(C)OC(=O)Oc1ccc(Cn2c(-c3cscn3)nc3ccccc32)c2cccnc12.
What is the InChIKey of tert-butyl [5-[[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]methyl]quinolin-8-yl] carbonate?
The InChIKey is GRJPMHCLEGJVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O3S/c1-25(2,3)32-24(30)31-21-11-10-16(17-7-6-12-26-22(17)21)13-29-20-9-5-4-8-18(20)28-23(29)19-14-33-15-27-19/h4-12,14-15H,13H2,1-3H3.
What are the key properties of tert-butyl [5-[[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]methyl]quinolin-8-yl] carbonate?
tert-butyl [5-[[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]methyl]quinolin-8-yl] carbonate has a molecular weight of 458.54 g/mol, XLogP of 6.07, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [5-[[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]methyl]quinolin-8-yl] carbonate is sourced from PubChem (CID 155526942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).