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

C27H23F2N5OS — CID 134371935

IUPAC4-[2-cyclopropyl-3-(5,8-difluoroquinolin-4-yl)-7-(4-methyl-1,3-thiazol-2-yl)benzimidazol-5-yl]morpholine
SMILESCc1csc(-c2cc(N3CCOCC3)cc3c2nc(C2CC2)n3-c2ccnc3c(F)ccc(F)c23)n1
InChIInChI=1S/C27H23F2N5OS/c1-15-14-36-27(31-15)18-12-17(33-8-10-35-11-9-33)13-22-24(18)32-26(16-2-3-16)34(22)21-6-7-30-25-20(29)5-4-19(28)23(21)25/h4-7,12-14,16H,2-3,8-11H2,1H3
InChIKeyLRZPISDRENQSNA-UHFFFAOYSA-N
MW503.58 g/mol
LogP6.00
Rot. Bonds4

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

4-[2-cyclopropyl-3-(5,8-difluoroquinolin-4-yl)-7-(4-methyl-1,3-thiazol-2-yl)benzimidazol-5-yl]morpholine (PubChem CID 134371935) has the molecular formula C27H23F2N5OS and a molecular weight of 503.58 g/mol. Its IUPAC name is 4-[2-cyclopropyl-3-(5,8-difluoroquinolin-4-yl)-7-(4-methyl-1,3-thiazol-2-yl)benzimidazol-5-yl]morpholine.

Molecular Properties

Compound Name4-[2-cyclopropyl-3-(5,8-difluoroquinolin-4-yl)-7-(4-methyl-1,3-thiazol-2-yl)benzimidazol-5-yl]morpholine
PubChem CID134371935
Molecular FormulaC27H23F2N5OS
Molecular Weight503.58 g/mol
Exact Mass503.16
IUPAC Name4-[2-cyclopropyl-3-(5,8-difluoroquinolin-4-yl)-7-(4-methyl-1,3-thiazol-2-yl)benzimidazol-5-yl]morpholine
SMILESCc1csc(-c2cc(N3CCOCC3)cc3c2nc(C2CC2)n3-c2ccnc3c(F)ccc(F)c23)n1
InChIInChI=1S/C27H23F2N5OS/c1-15-14-36-27(31-15)18-12-17(33-8-10-35-11-9-33)13-22-24(18)32-26(16-2-3-16)34(22)21-6-7-30-25-20(29)5-4-19(28)23(21)25/h4-7,12-14,16H,2-3,8-11H2,1H3
InChIKeyLRZPISDRENQSNA-UHFFFAOYSA-N
XLogP6.00
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.58
LogP ≤ 56.00
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-(4-methyl-1,3-thiazol-2-yl)benzimidazol-5-yl]morpholine?
The IUPAC name of 4-[2-cyclopropyl-3-(5,8-difluoroquinolin-4-yl)-7-(4-methyl-1,3-thiazol-2-yl)benzimidazol-5-yl]morpholine (CID 134371935) is 4-[2-cyclopropyl-3-(5,8-difluoroquinolin-4-yl)-7-(4-methyl-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-(4-methyl-1,3-thiazol-2-yl)benzimidazol-5-yl]morpholine?
The canonical SMILES for 4-[2-cyclopropyl-3-(5,8-difluoroquinolin-4-yl)-7-(4-methyl-1,3-thiazol-2-yl)benzimidazol-5-yl]morpholine is Cc1csc(-c2cc(N3CCOCC3)cc3c2nc(C2CC2)n3-c2ccnc3c(F)ccc(F)c23)n1.
What is the InChIKey of 4-[2-cyclopropyl-3-(5,8-difluoroquinolin-4-yl)-7-(4-methyl-1,3-thiazol-2-yl)benzimidazol-5-yl]morpholine?
The InChIKey is LRZPISDRENQSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2N5OS/c1-15-14-36-27(31-15)18-12-17(33-8-10-35-11-9-33)13-22-24(18)32-26(16-2-3-16)34(22)21-6-7-30-25-20(29)5-4-19(28)23(21)25/h4-7,12-14,16H,2-3,8-11H2,1H3.
What are the key properties of 4-[2-cyclopropyl-3-(5,8-difluoroquinolin-4-yl)-7-(4-methyl-1,3-thiazol-2-yl)benzimidazol-5-yl]morpholine?
4-[2-cyclopropyl-3-(5,8-difluoroquinolin-4-yl)-7-(4-methyl-1,3-thiazol-2-yl)benzimidazol-5-yl]morpholine has a molecular weight of 503.58 g/mol, XLogP of 6.00, 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-(4-methyl-1,3-thiazol-2-yl)benzimidazol-5-yl]morpholine is sourced from PubChem (CID 134371935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).