ethyl 4-[[6-(4-acetamidophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]pyrimidine-5-carboxylate

C19H17N7O3S — CID 108772671

IUPACethyl 4-[[6-(4-acetamidophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cncnc1Nc1nc2scc(-c3ccc(NC(C)=O)cc3)n2n1
InChIInChI=1S/C19H17N7O3S/c1-3-29-17(28)14-8-20-10-21-16(14)23-18-24-19-26(25-18)15(9-30-19)12-4-6-13(7-5-12)22-11(2)27/h4-10H,3H2,1-2H3,(H,22,27)(H,20,21,23,25)
InChIKeyDJNJULKCRYFCRG-UHFFFAOYSA-N
MW423.46 g/mol
LogP3.13
Rot. Bonds6

About ethyl 4-[[6-(4-acetamidophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]pyrimidine-5-carboxylate

ethyl 4-[[6-(4-acetamidophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]pyrimidine-5-carboxylate (PubChem CID 108772671) has the molecular formula C19H17N7O3S and a molecular weight of 423.46 g/mol. Its IUPAC name is ethyl 4-[[6-(4-acetamidophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[6-(4-acetamidophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]pyrimidine-5-carboxylate
PubChem CID108772671
Molecular FormulaC19H17N7O3S
Molecular Weight423.46 g/mol
Exact Mass423.11
IUPAC Nameethyl 4-[[6-(4-acetamidophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cncnc1Nc1nc2scc(-c3ccc(NC(C)=O)cc3)n2n1
InChIInChI=1S/C19H17N7O3S/c1-3-29-17(28)14-8-20-10-21-16(14)23-18-24-19-26(25-18)15(9-30-19)12-4-6-13(7-5-12)22-11(2)27/h4-10H,3H2,1-2H3,(H,22,27)(H,20,21,23,25)
InChIKeyDJNJULKCRYFCRG-UHFFFAOYSA-N
XLogP3.13
TPSA123.40 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.46
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze ethyl 4-[[6-(4-acetamidophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]pyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl 2-methyl-4-[(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)amino]pyrimidine-5-carboxylate
CID 108772217
ethyl 2-(4-methoxyphenyl)-4-[[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]pyrimidine-5-carboxylate
CID 108772302
ethyl 2-(3-methylphenyl)-4-[(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)amino]pyrimidine-5-carboxylate
CID 108772254
N-[6-(4-acetamidophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-methoxyacetamide
CID 108729264
N-[4-[2-[(6-chloro-5-nitropyrimidin-4-yl)amino]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]phenyl]acetamide
CID 108772677
N-[6-(4-acetamidophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-(2,3,6-trimethylphenoxy)acetamide
CID 108753021
ethyl 4-[(6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)amino]-2-phenylpyrimidine-5-carboxylate
CID 108776559
ethyl 4-[[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]-2-phenylpyrimidine-5-carboxylate
CID 108772518
N-[6-(4-acetamidophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-(4-methoxyphenoxy)butanamide
CID 108753035
N-[4-[2-[[6-(4-fluorophenyl)pyridazin-3-yl]amino]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]phenyl]acetamide
CID 108772640
N-[6-(4-acetamidophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-(3-methylphenoxy)acetamide
CID 108729261
N'-[6-(4-acetamidophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-N-(4-fluorophenyl)butanediamide
CID 108752985

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[6-(4-acetamidophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[[6-(4-acetamidophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]pyrimidine-5-carboxylate (CID 108772671) is ethyl 4-[[6-(4-acetamidophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[[6-(4-acetamidophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[[6-(4-acetamidophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]pyrimidine-5-carboxylate is CCOC(=O)c1cncnc1Nc1nc2scc(-c3ccc(NC(C)=O)cc3)n2n1.
What is the InChIKey of ethyl 4-[[6-(4-acetamidophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]pyrimidine-5-carboxylate?
The InChIKey is DJNJULKCRYFCRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N7O3S/c1-3-29-17(28)14-8-20-10-21-16(14)23-18-24-19-26(25-18)15(9-30-19)12-4-6-13(7-5-12)22-11(2)27/h4-10H,3H2,1-2H3,(H,22,27)(H,20,21,23,25).
What are the key properties of ethyl 4-[[6-(4-acetamidophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]pyrimidine-5-carboxylate?
ethyl 4-[[6-(4-acetamidophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]pyrimidine-5-carboxylate has a molecular weight of 423.46 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[6-(4-acetamidophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]pyrimidine-5-carboxylate is sourced from PubChem (CID 108772671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).