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

C27H25F2N5OS — CID 134371929

IUPAC4-[3-(5,8-difluoroquinolin-4-yl)-7-(4-methyl-1,3-thiazol-2-yl)-2-propylbenzimidazol-5-yl]morpholine
SMILESCCCc1nc2c(-c3nc(C)cs3)cc(N3CCOCC3)cc2n1-c1ccnc2c(F)ccc(F)c12
InChIInChI=1S/C27H25F2N5OS/c1-3-4-23-32-25-18(27-31-16(2)15-36-27)13-17(33-9-11-35-12-10-33)14-22(25)34(23)21-7-8-30-26-20(29)6-5-19(28)24(21)26/h5-8,13-15H,3-4,9-12H2,1-2H3
InChIKeySPBFTQSQIBPLDT-UHFFFAOYSA-N
MW505.59 g/mol
LogP6.07
Rot. Bonds5

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

4-[3-(5,8-difluoroquinolin-4-yl)-7-(4-methyl-1,3-thiazol-2-yl)-2-propylbenzimidazol-5-yl]morpholine (PubChem CID 134371929) has the molecular formula C27H25F2N5OS and a molecular weight of 505.59 g/mol. Its IUPAC name is 4-[3-(5,8-difluoroquinolin-4-yl)-7-(4-methyl-1,3-thiazol-2-yl)-2-propylbenzimidazol-5-yl]morpholine.

Molecular Properties

Compound Name4-[3-(5,8-difluoroquinolin-4-yl)-7-(4-methyl-1,3-thiazol-2-yl)-2-propylbenzimidazol-5-yl]morpholine
PubChem CID134371929
Molecular FormulaC27H25F2N5OS
Molecular Weight505.59 g/mol
Exact Mass505.17
IUPAC Name4-[3-(5,8-difluoroquinolin-4-yl)-7-(4-methyl-1,3-thiazol-2-yl)-2-propylbenzimidazol-5-yl]morpholine
SMILESCCCc1nc2c(-c3nc(C)cs3)cc(N3CCOCC3)cc2n1-c1ccnc2c(F)ccc(F)c12
InChIInChI=1S/C27H25F2N5OS/c1-3-4-23-32-25-18(27-31-16(2)15-36-27)13-17(33-9-11-35-12-10-33)14-22(25)34(23)21-7-8-30-26-20(29)6-5-19(28)24(21)26/h5-8,13-15H,3-4,9-12H2,1-2H3
InChIKeySPBFTQSQIBPLDT-UHFFFAOYSA-N
XLogP6.07
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.59
LogP ≤ 56.07
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)-7-(4-methyl-1,3-thiazol-2-yl)-2-propylbenzimidazol-5-yl]morpholine?
The IUPAC name of 4-[3-(5,8-difluoroquinolin-4-yl)-7-(4-methyl-1,3-thiazol-2-yl)-2-propylbenzimidazol-5-yl]morpholine (CID 134371929) is 4-[3-(5,8-difluoroquinolin-4-yl)-7-(4-methyl-1,3-thiazol-2-yl)-2-propylbenzimidazol-5-yl]morpholine.
What is the SMILES notation for 4-[3-(5,8-difluoroquinolin-4-yl)-7-(4-methyl-1,3-thiazol-2-yl)-2-propylbenzimidazol-5-yl]morpholine?
The canonical SMILES for 4-[3-(5,8-difluoroquinolin-4-yl)-7-(4-methyl-1,3-thiazol-2-yl)-2-propylbenzimidazol-5-yl]morpholine is CCCc1nc2c(-c3nc(C)cs3)cc(N3CCOCC3)cc2n1-c1ccnc2c(F)ccc(F)c12.
What is the InChIKey of 4-[3-(5,8-difluoroquinolin-4-yl)-7-(4-methyl-1,3-thiazol-2-yl)-2-propylbenzimidazol-5-yl]morpholine?
The InChIKey is SPBFTQSQIBPLDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N5OS/c1-3-4-23-32-25-18(27-31-16(2)15-36-27)13-17(33-9-11-35-12-10-33)14-22(25)34(23)21-7-8-30-26-20(29)6-5-19(28)24(21)26/h5-8,13-15H,3-4,9-12H2,1-2H3.
What are the key properties of 4-[3-(5,8-difluoroquinolin-4-yl)-7-(4-methyl-1,3-thiazol-2-yl)-2-propylbenzimidazol-5-yl]morpholine?
4-[3-(5,8-difluoroquinolin-4-yl)-7-(4-methyl-1,3-thiazol-2-yl)-2-propylbenzimidazol-5-yl]morpholine has a molecular weight of 505.59 g/mol, XLogP of 6.07, 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)-7-(4-methyl-1,3-thiazol-2-yl)-2-propylbenzimidazol-5-yl]morpholine is sourced from PubChem (CID 134371929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).