ethyl 2-methyl-3-[[2-(1-methylimidazol-4-yl)pyrazolo[5,1-b][1,3]thiazole-7-carbonyl]amino]-1,2-dihydropyridine-5-carboxylate

C19H20N6O3S — CID 167139746

IUPACethyl 2-methyl-3-[[2-(1-methylimidazol-4-yl)pyrazolo[5,1-b][1,3]thiazole-7-carbonyl]amino]-1,2-dihydropyridine-5-carboxylate
SMILESCCOC(=O)C1=CNC(C)C(NC(=O)c2cnn3cc(-c4cn(C)cn4)sc23)=C1
InChIInChI=1S/C19H20N6O3S/c1-4-28-19(27)12-5-14(11(2)20-6-12)23-17(26)13-7-22-25-9-16(29-18(13)25)15-8-24(3)10-21-15/h5-11,20H,4H2,1-3H3,(H,23,26)
InChIKeyVLIXFQJOFIEIEX-UHFFFAOYSA-N
MW412.48 g/mol
LogP1.85
Rot. Bonds5

About ethyl 2-methyl-3-[[2-(1-methylimidazol-4-yl)pyrazolo[5,1-b][1,3]thiazole-7-carbonyl]amino]-1,2-dihydropyridine-5-carboxylate

ethyl 2-methyl-3-[[2-(1-methylimidazol-4-yl)pyrazolo[5,1-b][1,3]thiazole-7-carbonyl]amino]-1,2-dihydropyridine-5-carboxylate (PubChem CID 167139746) has the molecular formula C19H20N6O3S and a molecular weight of 412.48 g/mol. Its IUPAC name is ethyl 2-methyl-3-[[2-(1-methylimidazol-4-yl)pyrazolo[5,1-b][1,3]thiazole-7-carbonyl]amino]-1,2-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-3-[[2-(1-methylimidazol-4-yl)pyrazolo[5,1-b][1,3]thiazole-7-carbonyl]amino]-1,2-dihydropyridine-5-carboxylate
PubChem CID167139746
Molecular FormulaC19H20N6O3S
Molecular Weight412.48 g/mol
Exact Mass412.13
IUPAC Nameethyl 2-methyl-3-[[2-(1-methylimidazol-4-yl)pyrazolo[5,1-b][1,3]thiazole-7-carbonyl]amino]-1,2-dihydropyridine-5-carboxylate
SMILESCCOC(=O)C1=CNC(C)C(NC(=O)c2cnn3cc(-c4cn(C)cn4)sc23)=C1
InChIInChI=1S/C19H20N6O3S/c1-4-28-19(27)12-5-14(11(2)20-6-12)23-17(26)13-7-22-25-9-16(29-18(13)25)15-8-24(3)10-21-15/h5-11,20H,4H2,1-3H3,(H,23,26)
InChIKeyVLIXFQJOFIEIEX-UHFFFAOYSA-N
XLogP1.85
TPSA102.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-3-[[2-(1-methylimidazol-4-yl)pyrazolo[5,1-b][1,3]thiazole-7-carbonyl]amino]-1,2-dihydropyridine-5-carboxylate?
The IUPAC name of ethyl 2-methyl-3-[[2-(1-methylimidazol-4-yl)pyrazolo[5,1-b][1,3]thiazole-7-carbonyl]amino]-1,2-dihydropyridine-5-carboxylate (CID 167139746) is ethyl 2-methyl-3-[[2-(1-methylimidazol-4-yl)pyrazolo[5,1-b][1,3]thiazole-7-carbonyl]amino]-1,2-dihydropyridine-5-carboxylate.
What is the SMILES notation for ethyl 2-methyl-3-[[2-(1-methylimidazol-4-yl)pyrazolo[5,1-b][1,3]thiazole-7-carbonyl]amino]-1,2-dihydropyridine-5-carboxylate?
The canonical SMILES for ethyl 2-methyl-3-[[2-(1-methylimidazol-4-yl)pyrazolo[5,1-b][1,3]thiazole-7-carbonyl]amino]-1,2-dihydropyridine-5-carboxylate is CCOC(=O)C1=CNC(C)C(NC(=O)c2cnn3cc(-c4cn(C)cn4)sc23)=C1.
What is the InChIKey of ethyl 2-methyl-3-[[2-(1-methylimidazol-4-yl)pyrazolo[5,1-b][1,3]thiazole-7-carbonyl]amino]-1,2-dihydropyridine-5-carboxylate?
The InChIKey is VLIXFQJOFIEIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O3S/c1-4-28-19(27)12-5-14(11(2)20-6-12)23-17(26)13-7-22-25-9-16(29-18(13)25)15-8-24(3)10-21-15/h5-11,20H,4H2,1-3H3,(H,23,26).
What are the key properties of ethyl 2-methyl-3-[[2-(1-methylimidazol-4-yl)pyrazolo[5,1-b][1,3]thiazole-7-carbonyl]amino]-1,2-dihydropyridine-5-carboxylate?
ethyl 2-methyl-3-[[2-(1-methylimidazol-4-yl)pyrazolo[5,1-b][1,3]thiazole-7-carbonyl]amino]-1,2-dihydropyridine-5-carboxylate has a molecular weight of 412.48 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-3-[[2-(1-methylimidazol-4-yl)pyrazolo[5,1-b][1,3]thiazole-7-carbonyl]amino]-1,2-dihydropyridine-5-carboxylate is sourced from PubChem (CID 167139746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).