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

C26H21F2N5OS — CID 134371932

IUPAC4-[2-cyclopropyl-3-(5,8-difluoroquinolin-4-yl)-7-(1,3-thiazol-2-yl)benzimidazol-5-yl]morpholine
SMILESFc1ccc(F)c2c(-n3c(C4CC4)nc4c(-c5nccs5)cc(N5CCOCC5)cc43)ccnc12
InChIInChI=1S/C26H21F2N5OS/c27-18-3-4-19(28)24-22(18)20(5-6-29-24)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
InChIKeyMPGQTUYMWLZNSE-UHFFFAOYSA-N
MW489.55 g/mol
LogP5.69
Rot. Bonds4

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

4-[2-cyclopropyl-3-(5,8-difluoroquinolin-4-yl)-7-(1,3-thiazol-2-yl)benzimidazol-5-yl]morpholine (PubChem CID 134371932) has the molecular formula C26H21F2N5OS and a molecular weight of 489.55 g/mol. Its IUPAC name is 4-[2-cyclopropyl-3-(5,8-difluoroquinolin-4-yl)-7-(1,3-thiazol-2-yl)benzimidazol-5-yl]morpholine.

Molecular Properties

Compound Name4-[2-cyclopropyl-3-(5,8-difluoroquinolin-4-yl)-7-(1,3-thiazol-2-yl)benzimidazol-5-yl]morpholine
PubChem CID134371932
Molecular FormulaC26H21F2N5OS
Molecular Weight489.55 g/mol
Exact Mass489.14
IUPAC Name4-[2-cyclopropyl-3-(5,8-difluoroquinolin-4-yl)-7-(1,3-thiazol-2-yl)benzimidazol-5-yl]morpholine
SMILESFc1ccc(F)c2c(-n3c(C4CC4)nc4c(-c5nccs5)cc(N5CCOCC5)cc43)ccnc12
InChIInChI=1S/C26H21F2N5OS/c27-18-3-4-19(28)24-22(18)20(5-6-29-24)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
InChIKeyMPGQTUYMWLZNSE-UHFFFAOYSA-N
XLogP5.69
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.55
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-cyclopropyl-3-(5,8-difluoroquinolin-4-yl)-7-(1,3-thiazol-2-yl)benzimidazol-5-yl]morpholine?
The IUPAC name of 4-[2-cyclopropyl-3-(5,8-difluoroquinolin-4-yl)-7-(1,3-thiazol-2-yl)benzimidazol-5-yl]morpholine (CID 134371932) is 4-[2-cyclopropyl-3-(5,8-difluoroquinolin-4-yl)-7-(1,3-thiazol-2-yl)benzimidazol-5-yl]morpholine.
What is the SMILES notation for 4-[2-cyclopropyl-3-(5,8-difluoroquinolin-4-yl)-7-(1,3-thiazol-2-yl)benzimidazol-5-yl]morpholine?
The canonical SMILES for 4-[2-cyclopropyl-3-(5,8-difluoroquinolin-4-yl)-7-(1,3-thiazol-2-yl)benzimidazol-5-yl]morpholine is Fc1ccc(F)c2c(-n3c(C4CC4)nc4c(-c5nccs5)cc(N5CCOCC5)cc43)ccnc12.
What is the InChIKey of 4-[2-cyclopropyl-3-(5,8-difluoroquinolin-4-yl)-7-(1,3-thiazol-2-yl)benzimidazol-5-yl]morpholine?
The InChIKey is MPGQTUYMWLZNSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2N5OS/c27-18-3-4-19(28)24-22(18)20(5-6-29-24)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-[2-cyclopropyl-3-(5,8-difluoroquinolin-4-yl)-7-(1,3-thiazol-2-yl)benzimidazol-5-yl]morpholine?
4-[2-cyclopropyl-3-(5,8-difluoroquinolin-4-yl)-7-(1,3-thiazol-2-yl)benzimidazol-5-yl]morpholine has a molecular weight of 489.55 g/mol, XLogP of 5.69, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-cyclopropyl-3-(5,8-difluoroquinolin-4-yl)-7-(1,3-thiazol-2-yl)benzimidazol-5-yl]morpholine is sourced from PubChem (CID 134371932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).