[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-chloropyridine-3-carboxylate

C21H20ClN3O5S — CID 23999967

IUPAC[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-chloropyridine-3-carboxylate
SMILESCCC(OC(=O)c1cccnc1Cl)C(=O)Nc1nc(-c2ccc(OC)c(OC)c2)cs1
InChIInChI=1S/C21H20ClN3O5S/c1-4-15(30-20(27)13-6-5-9-23-18(13)22)19(26)25-21-24-14(11-31-21)12-7-8-16(28-2)17(10-12)29-3/h5-11,15H,4H2,1-3H3,(H,24,25,26)
InChIKeyDYXFFTXALJOKRI-UHFFFAOYSA-N
MW461.93 g/mol
LogP4.45
Rot. Bonds8

About [1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-chloropyridine-3-carboxylate

[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-chloropyridine-3-carboxylate (PubChem CID 23999967) has the molecular formula C21H20ClN3O5S and a molecular weight of 461.93 g/mol. Its IUPAC name is [1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-chloropyridine-3-carboxylate
PubChem CID23999967
Molecular FormulaC21H20ClN3O5S
Molecular Weight461.93 g/mol
Exact Mass461.08
IUPAC Name[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-chloropyridine-3-carboxylate
SMILESCCC(OC(=O)c1cccnc1Cl)C(=O)Nc1nc(-c2ccc(OC)c(OC)c2)cs1
InChIInChI=1S/C21H20ClN3O5S/c1-4-15(30-20(27)13-6-5-9-23-18(13)22)19(26)25-21-24-14(11-31-21)12-7-8-16(28-2)17(10-12)29-3/h5-11,15H,4H2,1-3H3,(H,24,25,26)
InChIKeyDYXFFTXALJOKRI-UHFFFAOYSA-N
XLogP4.45
TPSA99.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.93
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze [1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-chloropyridine-3-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

[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] pyridine-3-carboxylate
CID 23999964
N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-ethylbutanamide
CID 112794584
[1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 1,3-benzoxazole-4-carboxylate
CID 23916198
[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] quinoxaline-5-carboxylate
CID 23888158
[1-(3,5-dichloroanilino)-1-oxobutan-2-yl] 2-chloropyridine-3-carboxylate
CID 23860479
2,3-dichloro-N-[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]benzamide
CID 55791886
[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-chloropyridine-4-carboxylate
CID 23831957
N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(2-methoxyphenyl)acetamide
CID 42994615
(2R)-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-phenoxypropanamide
CID 51859086
[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl] pyridine-4-carboxylate
CID 23999963
[1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate
CID 23999949
2,5-dichloro-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 1259227

Frequently Asked Questions

What is the IUPAC name of [1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-chloropyridine-3-carboxylate?
The IUPAC name of [1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-chloropyridine-3-carboxylate (CID 23999967) is [1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-chloropyridine-3-carboxylate.
What is the SMILES notation for [1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-chloropyridine-3-carboxylate?
The canonical SMILES for [1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-chloropyridine-3-carboxylate is CCC(OC(=O)c1cccnc1Cl)C(=O)Nc1nc(-c2ccc(OC)c(OC)c2)cs1.
What is the InChIKey of [1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-chloropyridine-3-carboxylate?
The InChIKey is DYXFFTXALJOKRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O5S/c1-4-15(30-20(27)13-6-5-9-23-18(13)22)19(26)25-21-24-14(11-31-21)12-7-8-16(28-2)17(10-12)29-3/h5-11,15H,4H2,1-3H3,(H,24,25,26).
What are the key properties of [1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-chloropyridine-3-carboxylate?
[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-chloropyridine-3-carboxylate has a molecular weight of 461.93 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-chloropyridine-3-carboxylate is sourced from PubChem (CID 23999967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).