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

C17H21N5O4S — CID 71795261

IUPACethyl 2-[[1-(1-methyl-6-oxopyridazin-3-yl)piperidine-3-carbonyl]amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NC(=O)C2CCCN(c3ccc(=O)n(C)n3)C2)n1
InChIInChI=1S/C17H21N5O4S/c1-3-26-16(25)12-10-27-17(18-12)19-15(24)11-5-4-8-22(9-11)13-6-7-14(23)21(2)20-13/h6-7,10-11H,3-5,8-9H2,1-2H3,(H,18,19,24)
InChIKeyHKLHYKQBVWFHBS-UHFFFAOYSA-N
MW391.45 g/mol
LogP1.27
Rot. Bonds5

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

ethyl 2-[[1-(1-methyl-6-oxopyridazin-3-yl)piperidine-3-carbonyl]amino]-1,3-thiazole-4-carboxylate (PubChem CID 71795261) has the molecular formula C17H21N5O4S and a molecular weight of 391.45 g/mol. Its IUPAC name is ethyl 2-[[1-(1-methyl-6-oxopyridazin-3-yl)piperidine-3-carbonyl]amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[1-(1-methyl-6-oxopyridazin-3-yl)piperidine-3-carbonyl]amino]-1,3-thiazole-4-carboxylate
PubChem CID71795261
Molecular FormulaC17H21N5O4S
Molecular Weight391.45 g/mol
Exact Mass391.13
IUPAC Nameethyl 2-[[1-(1-methyl-6-oxopyridazin-3-yl)piperidine-3-carbonyl]amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NC(=O)C2CCCN(c3ccc(=O)n(C)n3)C2)n1
InChIInChI=1S/C17H21N5O4S/c1-3-26-16(25)12-10-27-17(18-12)19-15(24)11-5-4-8-22(9-11)13-6-7-14(23)21(2)20-13/h6-7,10-11H,3-5,8-9H2,1-2H3,(H,18,19,24)
InChIKeyHKLHYKQBVWFHBS-UHFFFAOYSA-N
XLogP1.27
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-(1-methyl-6-oxopyridazin-3-yl)piperidine-3-carbonyl]amino]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[1-(1-methyl-6-oxopyridazin-3-yl)piperidine-3-carbonyl]amino]-1,3-thiazole-4-carboxylate (CID 71795261) is ethyl 2-[[1-(1-methyl-6-oxopyridazin-3-yl)piperidine-3-carbonyl]amino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[1-(1-methyl-6-oxopyridazin-3-yl)piperidine-3-carbonyl]amino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[1-(1-methyl-6-oxopyridazin-3-yl)piperidine-3-carbonyl]amino]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(NC(=O)C2CCCN(c3ccc(=O)n(C)n3)C2)n1.
What is the InChIKey of ethyl 2-[[1-(1-methyl-6-oxopyridazin-3-yl)piperidine-3-carbonyl]amino]-1,3-thiazole-4-carboxylate?
The InChIKey is HKLHYKQBVWFHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O4S/c1-3-26-16(25)12-10-27-17(18-12)19-15(24)11-5-4-8-22(9-11)13-6-7-14(23)21(2)20-13/h6-7,10-11H,3-5,8-9H2,1-2H3,(H,18,19,24).
What are the key properties of ethyl 2-[[1-(1-methyl-6-oxopyridazin-3-yl)piperidine-3-carbonyl]amino]-1,3-thiazole-4-carboxylate?
ethyl 2-[[1-(1-methyl-6-oxopyridazin-3-yl)piperidine-3-carbonyl]amino]-1,3-thiazole-4-carboxylate has a molecular weight of 391.45 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-(1-methyl-6-oxopyridazin-3-yl)piperidine-3-carbonyl]amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 71795261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).