N-[[2-(2-chloroprop-2-enoxy)-6,7-dimethoxyquinolin-3-yl]methyl]-1-(2-methyl-1,3-thiazol-4-yl)ethanamine

C21H24ClN3O3S — CID 45239273

IUPACN-[[2-(2-chloroprop-2-enoxy)-6,7-dimethoxyquinolin-3-yl]methyl]-1-(2-methyl-1,3-thiazol-4-yl)ethanamine
SMILESC=C(Cl)COc1nc2cc(OC)c(OC)cc2cc1CNC(C)c1csc(C)n1
InChIInChI=1S/C21H24ClN3O3S/c1-12(22)10-28-21-16(9-23-13(2)18-11-29-14(3)24-18)6-15-7-19(26-4)20(27-5)8-17(15)25-21/h6-8,11,13,23H,1,9-10H2,2-5H3
InChIKeyJZOFPBBIYRHCLP-UHFFFAOYSA-N
MW433.96 g/mol
LogP5.00
Rot. Bonds9

About N-[[2-(2-chloroprop-2-enoxy)-6,7-dimethoxyquinolin-3-yl]methyl]-1-(2-methyl-1,3-thiazol-4-yl)ethanamine

N-[[2-(2-chloroprop-2-enoxy)-6,7-dimethoxyquinolin-3-yl]methyl]-1-(2-methyl-1,3-thiazol-4-yl)ethanamine (PubChem CID 45239273) has the molecular formula C21H24ClN3O3S and a molecular weight of 433.96 g/mol. Its IUPAC name is N-[[2-(2-chloroprop-2-enoxy)-6,7-dimethoxyquinolin-3-yl]methyl]-1-(2-methyl-1,3-thiazol-4-yl)ethanamine.

Molecular Properties

Compound NameN-[[2-(2-chloroprop-2-enoxy)-6,7-dimethoxyquinolin-3-yl]methyl]-1-(2-methyl-1,3-thiazol-4-yl)ethanamine
PubChem CID45239273
Molecular FormulaC21H24ClN3O3S
Molecular Weight433.96 g/mol
Exact Mass433.12
IUPAC NameN-[[2-(2-chloroprop-2-enoxy)-6,7-dimethoxyquinolin-3-yl]methyl]-1-(2-methyl-1,3-thiazol-4-yl)ethanamine
SMILESC=C(Cl)COc1nc2cc(OC)c(OC)cc2cc1CNC(C)c1csc(C)n1
InChIInChI=1S/C21H24ClN3O3S/c1-12(22)10-28-21-16(9-23-13(2)18-11-29-14(3)24-18)6-15-7-19(26-4)20(27-5)8-17(15)25-21/h6-8,11,13,23H,1,9-10H2,2-5H3
InChIKeyJZOFPBBIYRHCLP-UHFFFAOYSA-N
XLogP5.00
TPSA65.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.96
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[[2-(2-chloroprop-2-enoxy)-6,7-dimethoxyquinolin-3-yl]methyl]-1-(2-methyl-1,3-thiazol-4-yl)ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2-chloroprop-2-enoxy)-6,7-dimethoxyquinolin-3-yl]methyl]-1-(2-methyl-1,3-thiazol-4-yl)ethanamine?
The IUPAC name of N-[[2-(2-chloroprop-2-enoxy)-6,7-dimethoxyquinolin-3-yl]methyl]-1-(2-methyl-1,3-thiazol-4-yl)ethanamine (CID 45239273) is N-[[2-(2-chloroprop-2-enoxy)-6,7-dimethoxyquinolin-3-yl]methyl]-1-(2-methyl-1,3-thiazol-4-yl)ethanamine.
What is the SMILES notation for N-[[2-(2-chloroprop-2-enoxy)-6,7-dimethoxyquinolin-3-yl]methyl]-1-(2-methyl-1,3-thiazol-4-yl)ethanamine?
The canonical SMILES for N-[[2-(2-chloroprop-2-enoxy)-6,7-dimethoxyquinolin-3-yl]methyl]-1-(2-methyl-1,3-thiazol-4-yl)ethanamine is C=C(Cl)COc1nc2cc(OC)c(OC)cc2cc1CNC(C)c1csc(C)n1.
What is the InChIKey of N-[[2-(2-chloroprop-2-enoxy)-6,7-dimethoxyquinolin-3-yl]methyl]-1-(2-methyl-1,3-thiazol-4-yl)ethanamine?
The InChIKey is JZOFPBBIYRHCLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O3S/c1-12(22)10-28-21-16(9-23-13(2)18-11-29-14(3)24-18)6-15-7-19(26-4)20(27-5)8-17(15)25-21/h6-8,11,13,23H,1,9-10H2,2-5H3.
What are the key properties of N-[[2-(2-chloroprop-2-enoxy)-6,7-dimethoxyquinolin-3-yl]methyl]-1-(2-methyl-1,3-thiazol-4-yl)ethanamine?
N-[[2-(2-chloroprop-2-enoxy)-6,7-dimethoxyquinolin-3-yl]methyl]-1-(2-methyl-1,3-thiazol-4-yl)ethanamine has a molecular weight of 433.96 g/mol, XLogP of 5.00, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2-chloroprop-2-enoxy)-6,7-dimethoxyquinolin-3-yl]methyl]-1-(2-methyl-1,3-thiazol-4-yl)ethanamine is sourced from PubChem (CID 45239273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).