ethyl 2-[[1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-4-carbonyl]amino]-1,3-thiazole-4-carboxylate

C18H20N8O3S — CID 71810965

IUPACethyl 2-[[1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-4-carbonyl]amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NC(=O)C2CCN(c3ccc(-n4cncn4)nn3)CC2)n1
InChIInChI=1S/C18H20N8O3S/c1-2-29-17(28)13-9-30-18(21-13)22-16(27)12-5-7-25(8-6-12)14-3-4-15(24-23-14)26-11-19-10-20-26/h3-4,9-12H,2,5-8H2,1H3,(H,21,22,27)
InChIKeyXGXAFPXDKLTFFB-UHFFFAOYSA-N
MW428.48 g/mol
LogP1.55
Rot. Bonds6

About ethyl 2-[[1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-4-carbonyl]amino]-1,3-thiazole-4-carboxylate

ethyl 2-[[1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-4-carbonyl]amino]-1,3-thiazole-4-carboxylate (PubChem CID 71810965) has the molecular formula C18H20N8O3S and a molecular weight of 428.48 g/mol. Its IUPAC name is ethyl 2-[[1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-4-carbonyl]amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-4-carbonyl]amino]-1,3-thiazole-4-carboxylate
PubChem CID71810965
Molecular FormulaC18H20N8O3S
Molecular Weight428.48 g/mol
Exact Mass428.14
IUPAC Nameethyl 2-[[1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-4-carbonyl]amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NC(=O)C2CCN(c3ccc(-n4cncn4)nn3)CC2)n1
InChIInChI=1S/C18H20N8O3S/c1-2-29-17(28)13-9-30-18(21-13)22-16(27)12-5-7-25(8-6-12)14-3-4-15(24-23-14)26-11-19-10-20-26/h3-4,9-12H,2,5-8H2,1H3,(H,21,22,27)
InChIKeyXGXAFPXDKLTFFB-UHFFFAOYSA-N
XLogP1.55
TPSA128.02 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.48
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-4-carbonyl]amino]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-4-carbonyl]amino]-1,3-thiazole-4-carboxylate (CID 71810965) is ethyl 2-[[1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-4-carbonyl]amino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-4-carbonyl]amino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-4-carbonyl]amino]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(NC(=O)C2CCN(c3ccc(-n4cncn4)nn3)CC2)n1.
What is the InChIKey of ethyl 2-[[1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-4-carbonyl]amino]-1,3-thiazole-4-carboxylate?
The InChIKey is XGXAFPXDKLTFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N8O3S/c1-2-29-17(28)13-9-30-18(21-13)22-16(27)12-5-7-25(8-6-12)14-3-4-15(24-23-14)26-11-19-10-20-26/h3-4,9-12H,2,5-8H2,1H3,(H,21,22,27).
What are the key properties of ethyl 2-[[1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-4-carbonyl]amino]-1,3-thiazole-4-carboxylate?
ethyl 2-[[1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-4-carbonyl]amino]-1,3-thiazole-4-carboxylate has a molecular weight of 428.48 g/mol, XLogP of 1.55, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-4-carbonyl]amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 71810965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).