methyl 1-(8-chloroquinolin-4-yl)-6-morpholin-4-yl-2-(1,3-thiazol-5-yl)benzimidazole-4-carboxylate

C25H20ClN5O3S — CID 134361788

IUPACmethyl 1-(8-chloroquinolin-4-yl)-6-morpholin-4-yl-2-(1,3-thiazol-5-yl)benzimidazole-4-carboxylate
SMILESCOC(=O)c1cc(N2CCOCC2)cc2c1nc(-c1cncs1)n2-c1ccnc2c(Cl)cccc12
InChIInChI=1S/C25H20ClN5O3S/c1-33-25(32)17-11-15(30-7-9-34-10-8-30)12-20-23(17)29-24(21-13-27-14-35-21)31(20)19-5-6-28-22-16(19)3-2-4-18(22)26/h2-6,11-14H,7-10H2,1H3
InChIKeyWBNXLYNADIRSLM-UHFFFAOYSA-N
MW505.99 g/mol
LogP4.97
Rot. Bonds4

About methyl 1-(8-chloroquinolin-4-yl)-6-morpholin-4-yl-2-(1,3-thiazol-5-yl)benzimidazole-4-carboxylate

methyl 1-(8-chloroquinolin-4-yl)-6-morpholin-4-yl-2-(1,3-thiazol-5-yl)benzimidazole-4-carboxylate (PubChem CID 134361788) has the molecular formula C25H20ClN5O3S and a molecular weight of 505.99 g/mol. Its IUPAC name is methyl 1-(8-chloroquinolin-4-yl)-6-morpholin-4-yl-2-(1,3-thiazol-5-yl)benzimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(8-chloroquinolin-4-yl)-6-morpholin-4-yl-2-(1,3-thiazol-5-yl)benzimidazole-4-carboxylate
PubChem CID134361788
Molecular FormulaC25H20ClN5O3S
Molecular Weight505.99 g/mol
Exact Mass505.10
IUPAC Namemethyl 1-(8-chloroquinolin-4-yl)-6-morpholin-4-yl-2-(1,3-thiazol-5-yl)benzimidazole-4-carboxylate
SMILESCOC(=O)c1cc(N2CCOCC2)cc2c1nc(-c1cncs1)n2-c1ccnc2c(Cl)cccc12
InChIInChI=1S/C25H20ClN5O3S/c1-33-25(32)17-11-15(30-7-9-34-10-8-30)12-20-23(17)29-24(21-13-27-14-35-21)31(20)19-5-6-28-22-16(19)3-2-4-18(22)26/h2-6,11-14H,7-10H2,1H3
InChIKeyWBNXLYNADIRSLM-UHFFFAOYSA-N
XLogP4.97
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.99
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(8-chloroquinolin-4-yl)-6-morpholin-4-yl-2-(1,3-thiazol-5-yl)benzimidazole-4-carboxylate?
The IUPAC name of methyl 1-(8-chloroquinolin-4-yl)-6-morpholin-4-yl-2-(1,3-thiazol-5-yl)benzimidazole-4-carboxylate (CID 134361788) is methyl 1-(8-chloroquinolin-4-yl)-6-morpholin-4-yl-2-(1,3-thiazol-5-yl)benzimidazole-4-carboxylate.
What is the SMILES notation for methyl 1-(8-chloroquinolin-4-yl)-6-morpholin-4-yl-2-(1,3-thiazol-5-yl)benzimidazole-4-carboxylate?
The canonical SMILES for methyl 1-(8-chloroquinolin-4-yl)-6-morpholin-4-yl-2-(1,3-thiazol-5-yl)benzimidazole-4-carboxylate is COC(=O)c1cc(N2CCOCC2)cc2c1nc(-c1cncs1)n2-c1ccnc2c(Cl)cccc12.
What is the InChIKey of methyl 1-(8-chloroquinolin-4-yl)-6-morpholin-4-yl-2-(1,3-thiazol-5-yl)benzimidazole-4-carboxylate?
The InChIKey is WBNXLYNADIRSLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN5O3S/c1-33-25(32)17-11-15(30-7-9-34-10-8-30)12-20-23(17)29-24(21-13-27-14-35-21)31(20)19-5-6-28-22-16(19)3-2-4-18(22)26/h2-6,11-14H,7-10H2,1H3.
What are the key properties of methyl 1-(8-chloroquinolin-4-yl)-6-morpholin-4-yl-2-(1,3-thiazol-5-yl)benzimidazole-4-carboxylate?
methyl 1-(8-chloroquinolin-4-yl)-6-morpholin-4-yl-2-(1,3-thiazol-5-yl)benzimidazole-4-carboxylate has a molecular weight of 505.99 g/mol, XLogP of 4.97, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(8-chloroquinolin-4-yl)-6-morpholin-4-yl-2-(1,3-thiazol-5-yl)benzimidazole-4-carboxylate is sourced from PubChem (CID 134361788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).