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

C19H23N7O3S — CID 29133626

IUPACethyl 2-[2-[[1-(3-methyl-[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(c3ccc4nnc(C)n4n3)CC2)n1
InChIInChI=1S/C19H23N7O3S/c1-3-29-17(27)10-14-11-30-19(20-14)21-18(28)13-6-8-25(9-7-13)16-5-4-15-23-22-12(2)26(15)24-16/h4-5,11,13H,3,6-10H2,1-2H3,(H,20,21,28)
InChIKeyPAOBOVYQRNEQRD-UHFFFAOYSA-N
MW429.51 g/mol
LogP1.85
Rot. Bonds6

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

ethyl 2-[2-[[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carbonyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 29133626) has the molecular formula C19H23N7O3S and a molecular weight of 429.51 g/mol. Its IUPAC name is ethyl 2-[2-[[1-(3-methyl-[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-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carbonyl]amino]-1,3-thiazol-4-yl]acetate
PubChem CID29133626
Molecular FormulaC19H23N7O3S
Molecular Weight429.51 g/mol
Exact Mass429.16
IUPAC Nameethyl 2-[2-[[1-(3-methyl-[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(c3ccc4nnc(C)n4n3)CC2)n1
InChIInChI=1S/C19H23N7O3S/c1-3-29-17(27)10-14-11-30-19(20-14)21-18(28)13-6-8-25(9-7-13)16-5-4-15-23-22-12(2)26(15)24-16/h4-5,11,13H,3,6-10H2,1-2H3,(H,20,21,28)
InChIKeyPAOBOVYQRNEQRD-UHFFFAOYSA-N
XLogP1.85
TPSA114.61 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.51
LogP ≤ 51.85
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-(3-methyl-[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-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carbonyl]amino]-1,3-thiazol-4-yl]acetate (CID 29133626) is ethyl 2-[2-[[1-(3-methyl-[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-(3-methyl-[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-(3-methyl-[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(c3ccc4nnc(C)n4n3)CC2)n1.
What is the InChIKey of ethyl 2-[2-[[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carbonyl]amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is PAOBOVYQRNEQRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7O3S/c1-3-29-17(27)10-14-11-30-19(20-14)21-18(28)13-6-8-25(9-7-13)16-5-4-15-23-22-12(2)26(15)24-16/h4-5,11,13H,3,6-10H2,1-2H3,(H,20,21,28).
What are the key properties of ethyl 2-[2-[[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carbonyl]amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[[1-(3-methyl-[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 429.51 g/mol, XLogP of 1.85, 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-(3-methyl-[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 29133626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).