2-[4-(6,7-dimethoxyquinolin-4-yl)oxyanilino]-N-[2-(1,3-thiazol-2-yl)ethyl]pyridine-3-carboxamide

C28H25N5O4S — CID 69019024

IUPAC2-[4-(6,7-dimethoxyquinolin-4-yl)oxyanilino]-N-[2-(1,3-thiazol-2-yl)ethyl]pyridine-3-carboxamide
SMILESCOc1cc2nccc(Oc3ccc(Nc4ncccc4C(=O)NCCc4nccs4)cc3)c2cc1OC
InChIInChI=1S/C28H25N5O4S/c1-35-24-16-21-22(17-25(24)36-2)29-12-9-23(21)37-19-7-5-18(6-8-19)33-27-20(4-3-11-31-27)28(34)32-13-10-26-30-14-15-38-26/h3-9,11-12,14-17H,10,13H2,1-2H3,(H,31,33)(H,32,34)
InChIKeySAZKHHKWHGYBSV-UHFFFAOYSA-N
MW527.61 g/mol
LogP5.61
Rot. Bonds10

About 2-[4-(6,7-dimethoxyquinolin-4-yl)oxyanilino]-N-[2-(1,3-thiazol-2-yl)ethyl]pyridine-3-carboxamide

2-[4-(6,7-dimethoxyquinolin-4-yl)oxyanilino]-N-[2-(1,3-thiazol-2-yl)ethyl]pyridine-3-carboxamide (PubChem CID 69019024) has the molecular formula C28H25N5O4S and a molecular weight of 527.61 g/mol. Its IUPAC name is 2-[4-(6,7-dimethoxyquinolin-4-yl)oxyanilino]-N-[2-(1,3-thiazol-2-yl)ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[4-(6,7-dimethoxyquinolin-4-yl)oxyanilino]-N-[2-(1,3-thiazol-2-yl)ethyl]pyridine-3-carboxamide
PubChem CID69019024
Molecular FormulaC28H25N5O4S
Molecular Weight527.61 g/mol
Exact Mass527.16
IUPAC Name2-[4-(6,7-dimethoxyquinolin-4-yl)oxyanilino]-N-[2-(1,3-thiazol-2-yl)ethyl]pyridine-3-carboxamide
SMILESCOc1cc2nccc(Oc3ccc(Nc4ncccc4C(=O)NCCc4nccs4)cc3)c2cc1OC
InChIInChI=1S/C28H25N5O4S/c1-35-24-16-21-22(17-25(24)36-2)29-12-9-23(21)37-19-7-5-18(6-8-19)33-27-20(4-3-11-31-27)28(34)32-13-10-26-30-14-15-38-26/h3-9,11-12,14-17H,10,13H2,1-2H3,(H,31,33)(H,32,34)
InChIKeySAZKHHKWHGYBSV-UHFFFAOYSA-N
XLogP5.61
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.61
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(6,7-dimethoxyquinolin-4-yl)oxyanilino]-N-[2-(1,3-thiazol-2-yl)ethyl]pyridine-3-carboxamide?
The IUPAC name of 2-[4-(6,7-dimethoxyquinolin-4-yl)oxyanilino]-N-[2-(1,3-thiazol-2-yl)ethyl]pyridine-3-carboxamide (CID 69019024) is 2-[4-(6,7-dimethoxyquinolin-4-yl)oxyanilino]-N-[2-(1,3-thiazol-2-yl)ethyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[4-(6,7-dimethoxyquinolin-4-yl)oxyanilino]-N-[2-(1,3-thiazol-2-yl)ethyl]pyridine-3-carboxamide?
The canonical SMILES for 2-[4-(6,7-dimethoxyquinolin-4-yl)oxyanilino]-N-[2-(1,3-thiazol-2-yl)ethyl]pyridine-3-carboxamide is COc1cc2nccc(Oc3ccc(Nc4ncccc4C(=O)NCCc4nccs4)cc3)c2cc1OC.
What is the InChIKey of 2-[4-(6,7-dimethoxyquinolin-4-yl)oxyanilino]-N-[2-(1,3-thiazol-2-yl)ethyl]pyridine-3-carboxamide?
The InChIKey is SAZKHHKWHGYBSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O4S/c1-35-24-16-21-22(17-25(24)36-2)29-12-9-23(21)37-19-7-5-18(6-8-19)33-27-20(4-3-11-31-27)28(34)32-13-10-26-30-14-15-38-26/h3-9,11-12,14-17H,10,13H2,1-2H3,(H,31,33)(H,32,34).
What are the key properties of 2-[4-(6,7-dimethoxyquinolin-4-yl)oxyanilino]-N-[2-(1,3-thiazol-2-yl)ethyl]pyridine-3-carboxamide?
2-[4-(6,7-dimethoxyquinolin-4-yl)oxyanilino]-N-[2-(1,3-thiazol-2-yl)ethyl]pyridine-3-carboxamide has a molecular weight of 527.61 g/mol, XLogP of 5.61, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6,7-dimethoxyquinolin-4-yl)oxyanilino]-N-[2-(1,3-thiazol-2-yl)ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 69019024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).