4-[3-(8-chloro-5-fluoroquinolin-4-yl)-2-methyl-7-(4-methyl-1,3-thiazol-2-yl)benzimidazol-5-yl]morpholine

C25H21ClFN5OS — CID 134371930

IUPAC4-[3-(8-chloro-5-fluoroquinolin-4-yl)-2-methyl-7-(4-methyl-1,3-thiazol-2-yl)benzimidazol-5-yl]morpholine
SMILESCc1csc(-c2cc(N3CCOCC3)cc3c2nc(C)n3-c2ccnc3c(Cl)ccc(F)c23)n1
InChIInChI=1S/C25H21ClFN5OS/c1-14-13-34-25(29-14)17-11-16(31-7-9-33-10-8-31)12-21-23(17)30-15(2)32(21)20-5-6-28-24-18(26)3-4-19(27)22(20)24/h3-6,11-13H,7-10H2,1-2H3
InChIKeyOXPSAMSAZAGYPR-UHFFFAOYSA-N
MW494.00 g/mol
LogP5.94
Rot. Bonds3

About 4-[3-(8-chloro-5-fluoroquinolin-4-yl)-2-methyl-7-(4-methyl-1,3-thiazol-2-yl)benzimidazol-5-yl]morpholine

4-[3-(8-chloro-5-fluoroquinolin-4-yl)-2-methyl-7-(4-methyl-1,3-thiazol-2-yl)benzimidazol-5-yl]morpholine (PubChem CID 134371930) has the molecular formula C25H21ClFN5OS and a molecular weight of 494.00 g/mol. Its IUPAC name is 4-[3-(8-chloro-5-fluoroquinolin-4-yl)-2-methyl-7-(4-methyl-1,3-thiazol-2-yl)benzimidazol-5-yl]morpholine.

Molecular Properties

Compound Name4-[3-(8-chloro-5-fluoroquinolin-4-yl)-2-methyl-7-(4-methyl-1,3-thiazol-2-yl)benzimidazol-5-yl]morpholine
PubChem CID134371930
Molecular FormulaC25H21ClFN5OS
Molecular Weight494.00 g/mol
Exact Mass493.11
IUPAC Name4-[3-(8-chloro-5-fluoroquinolin-4-yl)-2-methyl-7-(4-methyl-1,3-thiazol-2-yl)benzimidazol-5-yl]morpholine
SMILESCc1csc(-c2cc(N3CCOCC3)cc3c2nc(C)n3-c2ccnc3c(Cl)ccc(F)c23)n1
InChIInChI=1S/C25H21ClFN5OS/c1-14-13-34-25(29-14)17-11-16(31-7-9-33-10-8-31)12-21-23(17)30-15(2)32(21)20-5-6-28-24-18(26)3-4-19(27)22(20)24/h3-6,11-13H,7-10H2,1-2H3
InChIKeyOXPSAMSAZAGYPR-UHFFFAOYSA-N
XLogP5.94
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.00
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(8-chloro-5-fluoroquinolin-4-yl)-2-methyl-7-(4-methyl-1,3-thiazol-2-yl)benzimidazol-5-yl]morpholine?
The IUPAC name of 4-[3-(8-chloro-5-fluoroquinolin-4-yl)-2-methyl-7-(4-methyl-1,3-thiazol-2-yl)benzimidazol-5-yl]morpholine (CID 134371930) is 4-[3-(8-chloro-5-fluoroquinolin-4-yl)-2-methyl-7-(4-methyl-1,3-thiazol-2-yl)benzimidazol-5-yl]morpholine.
What is the SMILES notation for 4-[3-(8-chloro-5-fluoroquinolin-4-yl)-2-methyl-7-(4-methyl-1,3-thiazol-2-yl)benzimidazol-5-yl]morpholine?
The canonical SMILES for 4-[3-(8-chloro-5-fluoroquinolin-4-yl)-2-methyl-7-(4-methyl-1,3-thiazol-2-yl)benzimidazol-5-yl]morpholine is Cc1csc(-c2cc(N3CCOCC3)cc3c2nc(C)n3-c2ccnc3c(Cl)ccc(F)c23)n1.
What is the InChIKey of 4-[3-(8-chloro-5-fluoroquinolin-4-yl)-2-methyl-7-(4-methyl-1,3-thiazol-2-yl)benzimidazol-5-yl]morpholine?
The InChIKey is OXPSAMSAZAGYPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFN5OS/c1-14-13-34-25(29-14)17-11-16(31-7-9-33-10-8-31)12-21-23(17)30-15(2)32(21)20-5-6-28-24-18(26)3-4-19(27)22(20)24/h3-6,11-13H,7-10H2,1-2H3.
What are the key properties of 4-[3-(8-chloro-5-fluoroquinolin-4-yl)-2-methyl-7-(4-methyl-1,3-thiazol-2-yl)benzimidazol-5-yl]morpholine?
4-[3-(8-chloro-5-fluoroquinolin-4-yl)-2-methyl-7-(4-methyl-1,3-thiazol-2-yl)benzimidazol-5-yl]morpholine has a molecular weight of 494.00 g/mol, XLogP of 5.94, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(8-chloro-5-fluoroquinolin-4-yl)-2-methyl-7-(4-methyl-1,3-thiazol-2-yl)benzimidazol-5-yl]morpholine is sourced from PubChem (CID 134371930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).