ethyl 4-[[3-[4-methyl-5-(pyridin-3-ylmethylcarbamoyl)-1,3-thiazol-2-yl]pyrazol-1-yl]methyl]benzoate

C24H23N5O3S — CID 59489551

IUPACethyl 4-[[3-[4-methyl-5-(pyridin-3-ylmethylcarbamoyl)-1,3-thiazol-2-yl]pyrazol-1-yl]methyl]benzoate
SMILESCCOC(=O)c1ccc(Cn2ccc(-c3nc(C)c(C(=O)NCc4cccnc4)s3)n2)cc1
InChIInChI=1S/C24H23N5O3S/c1-3-32-24(31)19-8-6-17(7-9-19)15-29-12-10-20(28-29)23-27-16(2)21(33-23)22(30)26-14-18-5-4-11-25-13-18/h4-13H,3,14-15H2,1-2H3,(H,26,30)
InChIKeyIVTDKVHCINJWDP-UHFFFAOYSA-N
MW461.55 g/mol
LogP3.87
Rot. Bonds8

About ethyl 4-[[3-[4-methyl-5-(pyridin-3-ylmethylcarbamoyl)-1,3-thiazol-2-yl]pyrazol-1-yl]methyl]benzoate

ethyl 4-[[3-[4-methyl-5-(pyridin-3-ylmethylcarbamoyl)-1,3-thiazol-2-yl]pyrazol-1-yl]methyl]benzoate (PubChem CID 59489551) has the molecular formula C24H23N5O3S and a molecular weight of 461.55 g/mol. Its IUPAC name is ethyl 4-[[3-[4-methyl-5-(pyridin-3-ylmethylcarbamoyl)-1,3-thiazol-2-yl]pyrazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[3-[4-methyl-5-(pyridin-3-ylmethylcarbamoyl)-1,3-thiazol-2-yl]pyrazol-1-yl]methyl]benzoate
PubChem CID59489551
Molecular FormulaC24H23N5O3S
Molecular Weight461.55 g/mol
Exact Mass461.15
IUPAC Nameethyl 4-[[3-[4-methyl-5-(pyridin-3-ylmethylcarbamoyl)-1,3-thiazol-2-yl]pyrazol-1-yl]methyl]benzoate
SMILESCCOC(=O)c1ccc(Cn2ccc(-c3nc(C)c(C(=O)NCc4cccnc4)s3)n2)cc1
InChIInChI=1S/C24H23N5O3S/c1-3-32-24(31)19-8-6-17(7-9-19)15-29-12-10-20(28-29)23-27-16(2)21(33-23)22(30)26-14-18-5-4-11-25-13-18/h4-13H,3,14-15H2,1-2H3,(H,26,30)
InChIKeyIVTDKVHCINJWDP-UHFFFAOYSA-N
XLogP3.87
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.55
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[[3-[4-methyl-5-(pyridin-3-ylmethylcarbamoyl)-1,3-thiazol-2-yl]pyrazol-1-yl]methyl]benzoate with MolForge

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Related Compounds

ethyl 5-[4-(methoxymethyl)-2-pyridin-3-yl-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxylate
CID 46889133
ethyl 5-(4-cyclohexyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-pyrazole-3-carboxylate
CID 46889157
Ethyl 5-[4-phenyl-2-(3-pyridinyl)-5-thiazolyl]-1H-pyrazole-3-carboxylate
CID 46889159
US20230348450, Example 60
CID 162757031
Ethyl 2-[[2-[4-(4-methylphenyl)-2-pyridin-3-yl-1,3-thiazol-5-yl]acetyl]amino]benzoate
CID 2420878
US9617282, Example 133
CID 86299142
Methyl 4-[[(4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carbonyl)amino]methyl]benzoate
CID 17514556
Ethyl 2-[(4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carbonyl)amino]benzoate
CID 25582978
Ethyl 2-(1,3-diphenylpyrazol-4-yl)-4-phenyl-1,3-thiazole-5-carboxylate
CID 118727551
2-(4-Methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-5-phenyl-1,3,4-oxadiazole
CID 127049247
2-(3-Methylphenyl)-5-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-1,3,4-oxadiazole
CID 127049918
2-(2-Methylphenyl)-5-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-1,3,4-oxadiazole
CID 127050738

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-[4-methyl-5-(pyridin-3-ylmethylcarbamoyl)-1,3-thiazol-2-yl]pyrazol-1-yl]methyl]benzoate?
The IUPAC name of ethyl 4-[[3-[4-methyl-5-(pyridin-3-ylmethylcarbamoyl)-1,3-thiazol-2-yl]pyrazol-1-yl]methyl]benzoate (CID 59489551) is ethyl 4-[[3-[4-methyl-5-(pyridin-3-ylmethylcarbamoyl)-1,3-thiazol-2-yl]pyrazol-1-yl]methyl]benzoate.
What is the SMILES notation for ethyl 4-[[3-[4-methyl-5-(pyridin-3-ylmethylcarbamoyl)-1,3-thiazol-2-yl]pyrazol-1-yl]methyl]benzoate?
The canonical SMILES for ethyl 4-[[3-[4-methyl-5-(pyridin-3-ylmethylcarbamoyl)-1,3-thiazol-2-yl]pyrazol-1-yl]methyl]benzoate is CCOC(=O)c1ccc(Cn2ccc(-c3nc(C)c(C(=O)NCc4cccnc4)s3)n2)cc1.
What is the InChIKey of ethyl 4-[[3-[4-methyl-5-(pyridin-3-ylmethylcarbamoyl)-1,3-thiazol-2-yl]pyrazol-1-yl]methyl]benzoate?
The InChIKey is IVTDKVHCINJWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O3S/c1-3-32-24(31)19-8-6-17(7-9-19)15-29-12-10-20(28-29)23-27-16(2)21(33-23)22(30)26-14-18-5-4-11-25-13-18/h4-13H,3,14-15H2,1-2H3,(H,26,30).
What are the key properties of ethyl 4-[[3-[4-methyl-5-(pyridin-3-ylmethylcarbamoyl)-1,3-thiazol-2-yl]pyrazol-1-yl]methyl]benzoate?
ethyl 4-[[3-[4-methyl-5-(pyridin-3-ylmethylcarbamoyl)-1,3-thiazol-2-yl]pyrazol-1-yl]methyl]benzoate has a molecular weight of 461.55 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-[4-methyl-5-(pyridin-3-ylmethylcarbamoyl)-1,3-thiazol-2-yl]pyrazol-1-yl]methyl]benzoate is sourced from PubChem (CID 59489551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).