methyl 5-methyl-2-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetyl]amino]-1,3-thiazole-4-carboxylate

C17H20N4O4S — CID 71827873

IUPACmethyl 5-methyl-2-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetyl]amino]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NC(=O)Cn2nc3c(cc2=O)CCCCC3)sc1C
InChIInChI=1S/C17H20N4O4S/c1-10-15(16(24)25-2)19-17(26-10)18-13(22)9-21-14(23)8-11-6-4-3-5-7-12(11)20-21/h8H,3-7,9H2,1-2H3,(H,18,19,22)
InChIKeyXTUODZDIYDFEDZ-UHFFFAOYSA-N
MW376.44 g/mol
LogP1.70
Rot. Bonds4

About methyl 5-methyl-2-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetyl]amino]-1,3-thiazole-4-carboxylate

methyl 5-methyl-2-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetyl]amino]-1,3-thiazole-4-carboxylate (PubChem CID 71827873) has the molecular formula C17H20N4O4S and a molecular weight of 376.44 g/mol. Its IUPAC name is methyl 5-methyl-2-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetyl]amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-2-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetyl]amino]-1,3-thiazole-4-carboxylate
PubChem CID71827873
Molecular FormulaC17H20N4O4S
Molecular Weight376.44 g/mol
Exact Mass376.12
IUPAC Namemethyl 5-methyl-2-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetyl]amino]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NC(=O)Cn2nc3c(cc2=O)CCCCC3)sc1C
InChIInChI=1S/C17H20N4O4S/c1-10-15(16(24)25-2)19-17(26-10)18-13(22)9-21-14(23)8-11-6-4-3-5-7-12(11)20-21/h8H,3-7,9H2,1-2H3,(H,18,19,22)
InChIKeyXTUODZDIYDFEDZ-UHFFFAOYSA-N
XLogP1.70
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 5-methyl-2-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetyl]amino]-1,3-thiazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-2-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetyl]amino]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 5-methyl-2-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetyl]amino]-1,3-thiazole-4-carboxylate (CID 71827873) is methyl 5-methyl-2-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetyl]amino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 5-methyl-2-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetyl]amino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 5-methyl-2-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetyl]amino]-1,3-thiazole-4-carboxylate is COC(=O)c1nc(NC(=O)Cn2nc3c(cc2=O)CCCCC3)sc1C.
What is the InChIKey of methyl 5-methyl-2-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetyl]amino]-1,3-thiazole-4-carboxylate?
The InChIKey is XTUODZDIYDFEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4S/c1-10-15(16(24)25-2)19-17(26-10)18-13(22)9-21-14(23)8-11-6-4-3-5-7-12(11)20-21/h8H,3-7,9H2,1-2H3,(H,18,19,22).
What are the key properties of methyl 5-methyl-2-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetyl]amino]-1,3-thiazole-4-carboxylate?
methyl 5-methyl-2-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetyl]amino]-1,3-thiazole-4-carboxylate has a molecular weight of 376.44 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-2-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetyl]amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 71827873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).