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

C26H23F2N5OS — CID 134371931

IUPAC4-[3-(5,8-difluoroquinolin-4-yl)-2-propyl-7-(1,3-thiazol-2-yl)benzimidazol-5-yl]morpholine
SMILESCCCc1nc2c(-c3nccs3)cc(N3CCOCC3)cc2n1-c1ccnc2c(F)ccc(F)c12
InChIInChI=1S/C26H23F2N5OS/c1-2-3-22-31-24-17(26-30-8-13-35-26)14-16(32-9-11-34-12-10-32)15-21(24)33(22)20-6-7-29-25-19(28)5-4-18(27)23(20)25/h4-8,13-15H,2-3,9-12H2,1H3
InChIKeyGAXWQYFDMWRFBK-UHFFFAOYSA-N
MW491.57 g/mol
LogP5.76
Rot. Bonds5

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

4-[3-(5,8-difluoroquinolin-4-yl)-2-propyl-7-(1,3-thiazol-2-yl)benzimidazol-5-yl]morpholine (PubChem CID 134371931) has the molecular formula C26H23F2N5OS and a molecular weight of 491.57 g/mol. Its IUPAC name is 4-[3-(5,8-difluoroquinolin-4-yl)-2-propyl-7-(1,3-thiazol-2-yl)benzimidazol-5-yl]morpholine.

Molecular Properties

Compound Name4-[3-(5,8-difluoroquinolin-4-yl)-2-propyl-7-(1,3-thiazol-2-yl)benzimidazol-5-yl]morpholine
PubChem CID134371931
Molecular FormulaC26H23F2N5OS
Molecular Weight491.57 g/mol
Exact Mass491.16
IUPAC Name4-[3-(5,8-difluoroquinolin-4-yl)-2-propyl-7-(1,3-thiazol-2-yl)benzimidazol-5-yl]morpholine
SMILESCCCc1nc2c(-c3nccs3)cc(N3CCOCC3)cc2n1-c1ccnc2c(F)ccc(F)c12
InChIInChI=1S/C26H23F2N5OS/c1-2-3-22-31-24-17(26-30-8-13-35-26)14-16(32-9-11-34-12-10-32)15-21(24)33(22)20-6-7-29-25-19(28)5-4-18(27)23(20)25/h4-8,13-15H,2-3,9-12H2,1H3
InChIKeyGAXWQYFDMWRFBK-UHFFFAOYSA-N
XLogP5.76
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.57
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(5,8-difluoroquinolin-4-yl)-2-propyl-7-(1,3-thiazol-2-yl)benzimidazol-5-yl]morpholine?
The IUPAC name of 4-[3-(5,8-difluoroquinolin-4-yl)-2-propyl-7-(1,3-thiazol-2-yl)benzimidazol-5-yl]morpholine (CID 134371931) is 4-[3-(5,8-difluoroquinolin-4-yl)-2-propyl-7-(1,3-thiazol-2-yl)benzimidazol-5-yl]morpholine.
What is the SMILES notation for 4-[3-(5,8-difluoroquinolin-4-yl)-2-propyl-7-(1,3-thiazol-2-yl)benzimidazol-5-yl]morpholine?
The canonical SMILES for 4-[3-(5,8-difluoroquinolin-4-yl)-2-propyl-7-(1,3-thiazol-2-yl)benzimidazol-5-yl]morpholine is CCCc1nc2c(-c3nccs3)cc(N3CCOCC3)cc2n1-c1ccnc2c(F)ccc(F)c12.
What is the InChIKey of 4-[3-(5,8-difluoroquinolin-4-yl)-2-propyl-7-(1,3-thiazol-2-yl)benzimidazol-5-yl]morpholine?
The InChIKey is GAXWQYFDMWRFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N5OS/c1-2-3-22-31-24-17(26-30-8-13-35-26)14-16(32-9-11-34-12-10-32)15-21(24)33(22)20-6-7-29-25-19(28)5-4-18(27)23(20)25/h4-8,13-15H,2-3,9-12H2,1H3.
What are the key properties of 4-[3-(5,8-difluoroquinolin-4-yl)-2-propyl-7-(1,3-thiazol-2-yl)benzimidazol-5-yl]morpholine?
4-[3-(5,8-difluoroquinolin-4-yl)-2-propyl-7-(1,3-thiazol-2-yl)benzimidazol-5-yl]morpholine has a molecular weight of 491.57 g/mol, XLogP of 5.76, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(5,8-difluoroquinolin-4-yl)-2-propyl-7-(1,3-thiazol-2-yl)benzimidazol-5-yl]morpholine is sourced from PubChem (CID 134371931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).