methyl 4-chloro-2-[[2-(dimethylamino)quinolin-4-yl]methylamino]-1,3-thiazole-5-carboxylate

C17H17ClN4O2S — CID 133327857

IUPACmethyl 4-chloro-2-[[2-(dimethylamino)quinolin-4-yl]methylamino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NCc2cc(N(C)C)nc3ccccc23)nc1Cl
InChIInChI=1S/C17H17ClN4O2S/c1-22(2)13-8-10(11-6-4-5-7-12(11)20-13)9-19-17-21-15(18)14(25-17)16(23)24-3/h4-8H,9H2,1-3H3,(H,19,21)
InChIKeyRAJFUXVKKPGFKS-UHFFFAOYSA-N
MW376.87 g/mol
LogP3.81
Rot. Bonds5

About methyl 4-chloro-2-[[2-(dimethylamino)quinolin-4-yl]methylamino]-1,3-thiazole-5-carboxylate

methyl 4-chloro-2-[[2-(dimethylamino)quinolin-4-yl]methylamino]-1,3-thiazole-5-carboxylate (PubChem CID 133327857) has the molecular formula C17H17ClN4O2S and a molecular weight of 376.87 g/mol. Its IUPAC name is methyl 4-chloro-2-[[2-(dimethylamino)quinolin-4-yl]methylamino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-[[2-(dimethylamino)quinolin-4-yl]methylamino]-1,3-thiazole-5-carboxylate
PubChem CID133327857
Molecular FormulaC17H17ClN4O2S
Molecular Weight376.87 g/mol
Exact Mass376.08
IUPAC Namemethyl 4-chloro-2-[[2-(dimethylamino)quinolin-4-yl]methylamino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NCc2cc(N(C)C)nc3ccccc23)nc1Cl
InChIInChI=1S/C17H17ClN4O2S/c1-22(2)13-8-10(11-6-4-5-7-12(11)20-13)9-19-17-21-15(18)14(25-17)16(23)24-3/h4-8H,9H2,1-3H3,(H,19,21)
InChIKeyRAJFUXVKKPGFKS-UHFFFAOYSA-N
XLogP3.81
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.87
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-chloro-2-[[2-(dimethylamino)quinolin-4-yl]methylamino]-1,3-thiazole-5-carboxylate 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 methyl 4-chloro-2-[[2-(dimethylamino)quinolin-4-yl]methylamino]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-[[2-(dimethylamino)quinolin-4-yl]methylamino]-1,3-thiazole-5-carboxylate (CID 133327857) is methyl 4-chloro-2-[[2-(dimethylamino)quinolin-4-yl]methylamino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-[[2-(dimethylamino)quinolin-4-yl]methylamino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-[[2-(dimethylamino)quinolin-4-yl]methylamino]-1,3-thiazole-5-carboxylate is COC(=O)c1sc(NCc2cc(N(C)C)nc3ccccc23)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-[[2-(dimethylamino)quinolin-4-yl]methylamino]-1,3-thiazole-5-carboxylate?
The InChIKey is RAJFUXVKKPGFKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O2S/c1-22(2)13-8-10(11-6-4-5-7-12(11)20-13)9-19-17-21-15(18)14(25-17)16(23)24-3/h4-8H,9H2,1-3H3,(H,19,21).
What are the key properties of methyl 4-chloro-2-[[2-(dimethylamino)quinolin-4-yl]methylamino]-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-[[2-(dimethylamino)quinolin-4-yl]methylamino]-1,3-thiazole-5-carboxylate has a molecular weight of 376.87 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-[[2-(dimethylamino)quinolin-4-yl]methylamino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 133327857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).