methyl 3-[(4-cyano-2-fluorophenyl)methoxy]-5-[(2,4-dimethoxyphenyl)methylamino]-1,2-thiazole-4-carboxylate

C22H20FN3O5S — CID 171829984

IUPACmethyl 3-[(4-cyano-2-fluorophenyl)methoxy]-5-[(2,4-dimethoxyphenyl)methylamino]-1,2-thiazole-4-carboxylate
SMILESCOC(=O)c1c(OCc2ccc(C#N)cc2F)nsc1NCc1ccc(OC)cc1OC
InChIInChI=1S/C22H20FN3O5S/c1-28-16-7-6-14(18(9-16)29-2)11-25-21-19(22(27)30-3)20(26-32-21)31-12-15-5-4-13(10-24)8-17(15)23/h4-9,25H,11-12H2,1-3H3
InChIKeyMHIKSCLQDGKNBB-UHFFFAOYSA-N
MW457.48 g/mol
LogP4.15
Rot. Bonds9

About methyl 3-[(4-cyano-2-fluorophenyl)methoxy]-5-[(2,4-dimethoxyphenyl)methylamino]-1,2-thiazole-4-carboxylate

methyl 3-[(4-cyano-2-fluorophenyl)methoxy]-5-[(2,4-dimethoxyphenyl)methylamino]-1,2-thiazole-4-carboxylate (PubChem CID 171829984) has the molecular formula C22H20FN3O5S and a molecular weight of 457.48 g/mol. Its IUPAC name is methyl 3-[(4-cyano-2-fluorophenyl)methoxy]-5-[(2,4-dimethoxyphenyl)methylamino]-1,2-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-cyano-2-fluorophenyl)methoxy]-5-[(2,4-dimethoxyphenyl)methylamino]-1,2-thiazole-4-carboxylate
PubChem CID171829984
Molecular FormulaC22H20FN3O5S
Molecular Weight457.48 g/mol
Exact Mass457.11
IUPAC Namemethyl 3-[(4-cyano-2-fluorophenyl)methoxy]-5-[(2,4-dimethoxyphenyl)methylamino]-1,2-thiazole-4-carboxylate
SMILESCOC(=O)c1c(OCc2ccc(C#N)cc2F)nsc1NCc1ccc(OC)cc1OC
InChIInChI=1S/C22H20FN3O5S/c1-28-16-7-6-14(18(9-16)29-2)11-25-21-19(22(27)30-3)20(26-32-21)31-12-15-5-4-13(10-24)8-17(15)23/h4-9,25H,11-12H2,1-3H3
InChIKeyMHIKSCLQDGKNBB-UHFFFAOYSA-N
XLogP4.15
TPSA102.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 3-[(4-cyano-2-fluorophenyl)methoxy]-5-[(2,4-dimethoxyphenyl)methylamino]-1,2-thiazole-4-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 5-[(2,4-dimethoxyphenyl)methylamino]-3-[(3-fluoro-4-methoxyphenyl)methoxy]-1,2-thiazole-4-carboxylate
CID 171829647
methyl 3-[(6-chloro-2-fluoro-3-methoxyphenyl)methoxy]-5-[(2,4-dimethoxyphenyl)methylamino]-1,2-thiazole-4-carboxylate
CID 171829883
methyl 5-[(2,4-dimethoxyphenyl)methylamino]-3-[[3-(ethylcarbamoyl)phenyl]methoxy]-1,2-thiazole-4-carboxylate
CID 171829691
methyl 3-[[2-chloro-5-(cyclopropylcarbamoyl)phenyl]methoxy]-5-[(2,4-dimethoxyphenyl)methylamino]-1,2-thiazole-4-carboxylate
CID 171830044
1-[(5-cyano-2-fluorophenyl)methyl]-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111521588
2-[(5-cyano-2-pyridinyl)amino]-N-[(2,4-dimethoxyphenyl)methyl]acetamide
CID 138996405
4-[(4-acetyl-2-methoxyphenoxy)methyl]-3-fluorobenzonitrile
CID 24696704
4-[(2-cyano-5-methoxyanilino)methyl]-3-fluorobenzonitrile
CID 81297290
4-[(2,4-dimethoxyanilino)methyl]-3-methylbenzonitrile
CID 114479588
methyl 4-[(5-cyano-2-fluorophenyl)methoxy]benzoate
CID 60705441
3-chloro-5-[(4-cyano-2-fluorophenyl)methylamino]-1,2-thiazole-4-carbonitrile
CID 133346588
5-[3-[bis(2-hydroxyethyl)amino]propylcarbamoylamino]-3-[(2-fluoro-4-methoxyphenyl)methoxy]-1,2-thiazole-4-carboxylic acid
CID 18550491

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-cyano-2-fluorophenyl)methoxy]-5-[(2,4-dimethoxyphenyl)methylamino]-1,2-thiazole-4-carboxylate?
The IUPAC name of methyl 3-[(4-cyano-2-fluorophenyl)methoxy]-5-[(2,4-dimethoxyphenyl)methylamino]-1,2-thiazole-4-carboxylate (CID 171829984) is methyl 3-[(4-cyano-2-fluorophenyl)methoxy]-5-[(2,4-dimethoxyphenyl)methylamino]-1,2-thiazole-4-carboxylate.
What is the SMILES notation for methyl 3-[(4-cyano-2-fluorophenyl)methoxy]-5-[(2,4-dimethoxyphenyl)methylamino]-1,2-thiazole-4-carboxylate?
The canonical SMILES for methyl 3-[(4-cyano-2-fluorophenyl)methoxy]-5-[(2,4-dimethoxyphenyl)methylamino]-1,2-thiazole-4-carboxylate is COC(=O)c1c(OCc2ccc(C#N)cc2F)nsc1NCc1ccc(OC)cc1OC.
What is the InChIKey of methyl 3-[(4-cyano-2-fluorophenyl)methoxy]-5-[(2,4-dimethoxyphenyl)methylamino]-1,2-thiazole-4-carboxylate?
The InChIKey is MHIKSCLQDGKNBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O5S/c1-28-16-7-6-14(18(9-16)29-2)11-25-21-19(22(27)30-3)20(26-32-21)31-12-15-5-4-13(10-24)8-17(15)23/h4-9,25H,11-12H2,1-3H3.
What are the key properties of methyl 3-[(4-cyano-2-fluorophenyl)methoxy]-5-[(2,4-dimethoxyphenyl)methylamino]-1,2-thiazole-4-carboxylate?
methyl 3-[(4-cyano-2-fluorophenyl)methoxy]-5-[(2,4-dimethoxyphenyl)methylamino]-1,2-thiazole-4-carboxylate has a molecular weight of 457.48 g/mol, XLogP of 4.15, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-cyano-2-fluorophenyl)methoxy]-5-[(2,4-dimethoxyphenyl)methylamino]-1,2-thiazole-4-carboxylate is sourced from PubChem (CID 171829984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).