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

C26H21ClFN5OS — CID 134372017

IUPAC4-[3-(8-chloro-5-fluoroquinolin-4-yl)-2-cyclopropyl-7-(1,3-thiazol-2-yl)benzimidazol-5-yl]morpholine
SMILESFc1ccc(Cl)c2nccc(-n3c(C4CC4)nc4c(-c5nccs5)cc(N5CCOCC5)cc43)c12
InChIInChI=1S/C26H21ClFN5OS/c27-18-3-4-19(28)22-20(5-6-29-24(18)22)33-21-14-16(32-8-10-34-11-9-32)13-17(26-30-7-12-35-26)23(21)31-25(33)15-1-2-15/h3-7,12-15H,1-2,8-11H2
InChIKeyIBHGOCFTZVMZCS-UHFFFAOYSA-N
MW506.01 g/mol
LogP6.20
Rot. Bonds4

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

4-[3-(8-chloro-5-fluoroquinolin-4-yl)-2-cyclopropyl-7-(1,3-thiazol-2-yl)benzimidazol-5-yl]morpholine (PubChem CID 134372017) has the molecular formula C26H21ClFN5OS and a molecular weight of 506.01 g/mol. Its IUPAC name is 4-[3-(8-chloro-5-fluoroquinolin-4-yl)-2-cyclopropyl-7-(1,3-thiazol-2-yl)benzimidazol-5-yl]morpholine.

Molecular Properties

Compound Name4-[3-(8-chloro-5-fluoroquinolin-4-yl)-2-cyclopropyl-7-(1,3-thiazol-2-yl)benzimidazol-5-yl]morpholine
PubChem CID134372017
Molecular FormulaC26H21ClFN5OS
Molecular Weight506.01 g/mol
Exact Mass505.11
IUPAC Name4-[3-(8-chloro-5-fluoroquinolin-4-yl)-2-cyclopropyl-7-(1,3-thiazol-2-yl)benzimidazol-5-yl]morpholine
SMILESFc1ccc(Cl)c2nccc(-n3c(C4CC4)nc4c(-c5nccs5)cc(N5CCOCC5)cc43)c12
InChIInChI=1S/C26H21ClFN5OS/c27-18-3-4-19(28)22-20(5-6-29-24(18)22)33-21-14-16(32-8-10-34-11-9-32)13-17(26-30-7-12-35-26)23(21)31-25(33)15-1-2-15/h3-7,12-15H,1-2,8-11H2
InChIKeyIBHGOCFTZVMZCS-UHFFFAOYSA-N
XLogP6.20
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.01
LogP ≤ 56.20
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-cyclopropyl-7-(1,3-thiazol-2-yl)benzimidazol-5-yl]morpholine?
The IUPAC name of 4-[3-(8-chloro-5-fluoroquinolin-4-yl)-2-cyclopropyl-7-(1,3-thiazol-2-yl)benzimidazol-5-yl]morpholine (CID 134372017) is 4-[3-(8-chloro-5-fluoroquinolin-4-yl)-2-cyclopropyl-7-(1,3-thiazol-2-yl)benzimidazol-5-yl]morpholine.
What is the SMILES notation for 4-[3-(8-chloro-5-fluoroquinolin-4-yl)-2-cyclopropyl-7-(1,3-thiazol-2-yl)benzimidazol-5-yl]morpholine?
The canonical SMILES for 4-[3-(8-chloro-5-fluoroquinolin-4-yl)-2-cyclopropyl-7-(1,3-thiazol-2-yl)benzimidazol-5-yl]morpholine is Fc1ccc(Cl)c2nccc(-n3c(C4CC4)nc4c(-c5nccs5)cc(N5CCOCC5)cc43)c12.
What is the InChIKey of 4-[3-(8-chloro-5-fluoroquinolin-4-yl)-2-cyclopropyl-7-(1,3-thiazol-2-yl)benzimidazol-5-yl]morpholine?
The InChIKey is IBHGOCFTZVMZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClFN5OS/c27-18-3-4-19(28)22-20(5-6-29-24(18)22)33-21-14-16(32-8-10-34-11-9-32)13-17(26-30-7-12-35-26)23(21)31-25(33)15-1-2-15/h3-7,12-15H,1-2,8-11H2.
What are the key properties of 4-[3-(8-chloro-5-fluoroquinolin-4-yl)-2-cyclopropyl-7-(1,3-thiazol-2-yl)benzimidazol-5-yl]morpholine?
4-[3-(8-chloro-5-fluoroquinolin-4-yl)-2-cyclopropyl-7-(1,3-thiazol-2-yl)benzimidazol-5-yl]morpholine has a molecular weight of 506.01 g/mol, XLogP of 6.20, 4 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-cyclopropyl-7-(1,3-thiazol-2-yl)benzimidazol-5-yl]morpholine is sourced from PubChem (CID 134372017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).