ethyl 2-[2-[[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carbonyl]amino]-1,3-thiazol-4-yl]acetate

C18H21N7O3S — CID 29128014

IUPACethyl 2-[2-[[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carbonyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)C2CCN(c3ccc4nncn4n3)CC2)n1
InChIInChI=1S/C18H21N7O3S/c1-2-28-16(26)9-13-10-29-18(20-13)21-17(27)12-5-7-24(8-6-12)15-4-3-14-22-19-11-25(14)23-15/h3-4,10-12H,2,5-9H2,1H3,(H,20,21,27)
InChIKeyAHSQQTFKXOLROZ-UHFFFAOYSA-N
MW415.48 g/mol
LogP1.54
Rot. Bonds6

About ethyl 2-[2-[[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carbonyl]amino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carbonyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 29128014) has the molecular formula C18H21N7O3S and a molecular weight of 415.48 g/mol. Its IUPAC name is ethyl 2-[2-[[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carbonyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carbonyl]amino]-1,3-thiazol-4-yl]acetate
PubChem CID29128014
Molecular FormulaC18H21N7O3S
Molecular Weight415.48 g/mol
Exact Mass415.14
IUPAC Nameethyl 2-[2-[[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carbonyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)C2CCN(c3ccc4nncn4n3)CC2)n1
InChIInChI=1S/C18H21N7O3S/c1-2-28-16(26)9-13-10-29-18(20-13)21-17(27)12-5-7-24(8-6-12)15-4-3-14-22-19-11-25(14)23-15/h3-4,10-12H,2,5-9H2,1H3,(H,20,21,27)
InChIKeyAHSQQTFKXOLROZ-UHFFFAOYSA-N
XLogP1.54
TPSA114.61 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carbonyl]amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carbonyl]amino]-1,3-thiazol-4-yl]acetate (CID 29128014) is ethyl 2-[2-[[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carbonyl]amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carbonyl]amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carbonyl]amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)C2CCN(c3ccc4nncn4n3)CC2)n1.
What is the InChIKey of ethyl 2-[2-[[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carbonyl]amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is AHSQQTFKXOLROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O3S/c1-2-28-16(26)9-13-10-29-18(20-13)21-17(27)12-5-7-24(8-6-12)15-4-3-14-22-19-11-25(14)23-15/h3-4,10-12H,2,5-9H2,1H3,(H,20,21,27).
What are the key properties of ethyl 2-[2-[[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carbonyl]amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carbonyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 415.48 g/mol, XLogP of 1.54, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carbonyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 29128014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).