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

C27H23N5O4S — CID 24966754

IUPAC2-[4-(6,7-dimethoxyquinolin-4-yl)oxyanilino]-N-(1,3-thiazol-2-ylmethyl)pyridine-3-carboxamide
SMILESCOc1cc2nccc(Oc3ccc(Nc4ncccc4C(=O)NCc4nccs4)cc3)c2cc1OC
InChIInChI=1S/C27H23N5O4S/c1-34-23-14-20-21(15-24(23)35-2)28-11-9-22(20)36-18-7-5-17(6-8-18)32-26-19(4-3-10-30-26)27(33)31-16-25-29-12-13-37-25/h3-15H,16H2,1-2H3,(H,30,32)(H,31,33)
InChIKeyNGMDZVVFOGQDEC-UHFFFAOYSA-N
MW513.58 g/mol
LogP5.57
Rot. Bonds9

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

2-[4-(6,7-dimethoxyquinolin-4-yl)oxyanilino]-N-(1,3-thiazol-2-ylmethyl)pyridine-3-carboxamide (PubChem CID 24966754) has the molecular formula C27H23N5O4S and a molecular weight of 513.58 g/mol. Its IUPAC name is 2-[4-(6,7-dimethoxyquinolin-4-yl)oxyanilino]-N-(1,3-thiazol-2-ylmethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[4-(6,7-dimethoxyquinolin-4-yl)oxyanilino]-N-(1,3-thiazol-2-ylmethyl)pyridine-3-carboxamide
PubChem CID24966754
Molecular FormulaC27H23N5O4S
Molecular Weight513.58 g/mol
Exact Mass513.15
IUPAC Name2-[4-(6,7-dimethoxyquinolin-4-yl)oxyanilino]-N-(1,3-thiazol-2-ylmethyl)pyridine-3-carboxamide
SMILESCOc1cc2nccc(Oc3ccc(Nc4ncccc4C(=O)NCc4nccs4)cc3)c2cc1OC
InChIInChI=1S/C27H23N5O4S/c1-34-23-14-20-21(15-24(23)35-2)28-11-9-22(20)36-18-7-5-17(6-8-18)32-26-19(4-3-10-30-26)27(33)31-16-25-29-12-13-37-25/h3-15H,16H2,1-2H3,(H,30,32)(H,31,33)
InChIKeyNGMDZVVFOGQDEC-UHFFFAOYSA-N
XLogP5.57
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.58
LogP ≤ 55.57
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-(1,3-thiazol-2-ylmethyl)pyridine-3-carboxamide?
The IUPAC name of 2-[4-(6,7-dimethoxyquinolin-4-yl)oxyanilino]-N-(1,3-thiazol-2-ylmethyl)pyridine-3-carboxamide (CID 24966754) is 2-[4-(6,7-dimethoxyquinolin-4-yl)oxyanilino]-N-(1,3-thiazol-2-ylmethyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-[4-(6,7-dimethoxyquinolin-4-yl)oxyanilino]-N-(1,3-thiazol-2-ylmethyl)pyridine-3-carboxamide?
The canonical SMILES for 2-[4-(6,7-dimethoxyquinolin-4-yl)oxyanilino]-N-(1,3-thiazol-2-ylmethyl)pyridine-3-carboxamide is COc1cc2nccc(Oc3ccc(Nc4ncccc4C(=O)NCc4nccs4)cc3)c2cc1OC.
What is the InChIKey of 2-[4-(6,7-dimethoxyquinolin-4-yl)oxyanilino]-N-(1,3-thiazol-2-ylmethyl)pyridine-3-carboxamide?
The InChIKey is NGMDZVVFOGQDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O4S/c1-34-23-14-20-21(15-24(23)35-2)28-11-9-22(20)36-18-7-5-17(6-8-18)32-26-19(4-3-10-30-26)27(33)31-16-25-29-12-13-37-25/h3-15H,16H2,1-2H3,(H,30,32)(H,31,33).
What are the key properties of 2-[4-(6,7-dimethoxyquinolin-4-yl)oxyanilino]-N-(1,3-thiazol-2-ylmethyl)pyridine-3-carboxamide?
2-[4-(6,7-dimethoxyquinolin-4-yl)oxyanilino]-N-(1,3-thiazol-2-ylmethyl)pyridine-3-carboxamide has a molecular weight of 513.58 g/mol, XLogP of 5.57, 9 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-(1,3-thiazol-2-ylmethyl)pyridine-3-carboxamide is sourced from PubChem (CID 24966754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).