methyl 2-[[1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carbonyl]amino]-1,3-thiazole-5-carboxylate

C17H18N8O3S — CID 90601265

IUPACmethyl 2-[[1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carbonyl]amino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(NC(=O)C2CCCN(c3ccc(-n4cncn4)nn3)C2)s1
InChIInChI=1S/C17H18N8O3S/c1-28-16(27)12-7-19-17(29-12)21-15(26)11-3-2-6-24(8-11)13-4-5-14(23-22-13)25-10-18-9-20-25/h4-5,7,9-11H,2-3,6,8H2,1H3,(H,19,21,26)
InChIKeySSNMCAXEHZMAEK-UHFFFAOYSA-N
MW414.45 g/mol
LogP1.16
Rot. Bonds5

About methyl 2-[[1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carbonyl]amino]-1,3-thiazole-5-carboxylate

methyl 2-[[1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carbonyl]amino]-1,3-thiazole-5-carboxylate (PubChem CID 90601265) has the molecular formula C17H18N8O3S and a molecular weight of 414.45 g/mol. Its IUPAC name is methyl 2-[[1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carbonyl]amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carbonyl]amino]-1,3-thiazole-5-carboxylate
PubChem CID90601265
Molecular FormulaC17H18N8O3S
Molecular Weight414.45 g/mol
Exact Mass414.12
IUPAC Namemethyl 2-[[1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carbonyl]amino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(NC(=O)C2CCCN(c3ccc(-n4cncn4)nn3)C2)s1
InChIInChI=1S/C17H18N8O3S/c1-28-16(27)12-7-19-17(29-12)21-15(26)11-3-2-6-24(8-11)13-4-5-14(23-22-13)25-10-18-9-20-25/h4-5,7,9-11H,2-3,6,8H2,1H3,(H,19,21,26)
InChIKeySSNMCAXEHZMAEK-UHFFFAOYSA-N
XLogP1.16
TPSA128.02 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.45
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze methyl 2-[[1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carbonyl]amino]-1,3-thiazole-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

N-(1,3-thiazol-2-yl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
CID 90601007
methyl 2-[[(3S)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carbonyl]amino]benzoate
CID 97428784
piperidin-1-yl-[1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidin-3-yl]methanone
CID 90600945
(3S)-N-(2-methyl-1,3-benzothiazol-5-yl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
CID 97428826
N-(3-methyl-1,2-oxazol-5-yl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
CID 90601098
N-[2-(2-methylimidazol-1-yl)ethyl]-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
CID 90601129
N-naphthalen-1-yl-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
CID 90601037
N-(3-bromophenyl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
CID 90601068
N-(4-chloro-2-fluorophenyl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
CID 90601204
(3S)-N-morpholin-4-yl-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
CID 97428813
(3R)-N-(5-methyl-2-phenylpyrazol-3-yl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
CID 97428843
N-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
CID 90601267

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carbonyl]amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[[1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carbonyl]amino]-1,3-thiazole-5-carboxylate (CID 90601265) is methyl 2-[[1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carbonyl]amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[[1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carbonyl]amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[[1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carbonyl]amino]-1,3-thiazole-5-carboxylate is COC(=O)c1cnc(NC(=O)C2CCCN(c3ccc(-n4cncn4)nn3)C2)s1.
What is the InChIKey of methyl 2-[[1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carbonyl]amino]-1,3-thiazole-5-carboxylate?
The InChIKey is SSNMCAXEHZMAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N8O3S/c1-28-16(27)12-7-19-17(29-12)21-15(26)11-3-2-6-24(8-11)13-4-5-14(23-22-13)25-10-18-9-20-25/h4-5,7,9-11H,2-3,6,8H2,1H3,(H,19,21,26).
What are the key properties of methyl 2-[[1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carbonyl]amino]-1,3-thiazole-5-carboxylate?
methyl 2-[[1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carbonyl]amino]-1,3-thiazole-5-carboxylate has a molecular weight of 414.45 g/mol, XLogP of 1.16, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carbonyl]amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 90601265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).