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

C21H21N3O5S — CID 23999964

IUPAC[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] pyridine-3-carboxylate
SMILESCCC(OC(=O)c1cccnc1)C(=O)Nc1nc(-c2ccc(OC)c(OC)c2)cs1
InChIInChI=1S/C21H21N3O5S/c1-4-16(29-20(26)14-6-5-9-22-11-14)19(25)24-21-23-15(12-30-21)13-7-8-17(27-2)18(10-13)28-3/h5-12,16H,4H2,1-3H3,(H,23,24,25)
InChIKeyJHTJHYMKCWAKIZ-UHFFFAOYSA-N
MW427.48 g/mol
LogP3.80
Rot. Bonds8

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

[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] pyridine-3-carboxylate (PubChem CID 23999964) has the molecular formula C21H21N3O5S and a molecular weight of 427.48 g/mol. Its IUPAC name is [1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] pyridine-3-carboxylate
PubChem CID23999964
Molecular FormulaC21H21N3O5S
Molecular Weight427.48 g/mol
Exact Mass427.12
IUPAC Name[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] pyridine-3-carboxylate
SMILESCCC(OC(=O)c1cccnc1)C(=O)Nc1nc(-c2ccc(OC)c(OC)c2)cs1
InChIInChI=1S/C21H21N3O5S/c1-4-16(29-20(26)14-6-5-9-22-11-14)19(25)24-21-23-15(12-30-21)13-7-8-17(27-2)18(10-13)28-3/h5-12,16H,4H2,1-3H3,(H,23,24,25)
InChIKeyJHTJHYMKCWAKIZ-UHFFFAOYSA-N
XLogP3.80
TPSA99.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-chloropyridine-3-carboxylate
CID 23999967
N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-ethylbutanamide
CID 112794584
[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl] pyridine-4-carboxylate
CID 23999963
[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate
CID 23999958
[1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 3-aminobenzoate
CID 23944140
2-(3,4-dimethoxyphenyl)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)acetamide
CID 4800365
(2R)-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-phenoxypropanamide
CID 51859086
N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(2-methoxyphenyl)acetamide
CID 42994615
[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]prop-2-enamide
CID 43405521
[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 1,3-benzoxazole-6-carboxylate
CID 23944152
[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxoethyl] pyridine-3-carboxylate
CID 23915714

Frequently Asked Questions

What is the IUPAC name of [1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] pyridine-3-carboxylate?
The IUPAC name of [1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] pyridine-3-carboxylate (CID 23999964) is [1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] pyridine-3-carboxylate.
What is the SMILES notation for [1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] pyridine-3-carboxylate?
The canonical SMILES for [1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] pyridine-3-carboxylate is CCC(OC(=O)c1cccnc1)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] pyridine-3-carboxylate?
The InChIKey is JHTJHYMKCWAKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5S/c1-4-16(29-20(26)14-6-5-9-22-11-14)19(25)24-21-23-15(12-30-21)13-7-8-17(27-2)18(10-13)28-3/h5-12,16H,4H2,1-3H3,(H,23,24,25).
What are the key properties of [1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] pyridine-3-carboxylate?
[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] pyridine-3-carboxylate has a molecular weight of 427.48 g/mol, XLogP of 3.80, 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] pyridine-3-carboxylate is sourced from PubChem (CID 23999964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).