9-[[(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione

C17H17N7O2S — CID 133492065

IUPAC9-[[(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
SMILESO=C1NC(=O)C2(CCCC2CNc2ccc3nnc(-c4ccsc4)n3n2)N1
InChIInChI=1S/C17H17N7O2S/c25-15-17(20-16(26)19-15)6-1-2-11(17)8-18-12-3-4-13-21-22-14(24(13)23-12)10-5-7-27-9-10/h3-5,7,9,11H,1-2,6,8H2,(H,18,23)(H2,19,20,25,26)
InChIKeyIQLYIVFGXYSEEP-UHFFFAOYSA-N
MW383.44 g/mol
LogP1.64
Rot. Bonds4

About 9-[[(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione

9-[[(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione (PubChem CID 133492065) has the molecular formula C17H17N7O2S and a molecular weight of 383.44 g/mol. Its IUPAC name is 9-[[(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione.

Molecular Properties

Compound Name9-[[(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
PubChem CID133492065
Molecular FormulaC17H17N7O2S
Molecular Weight383.44 g/mol
Exact Mass383.12
IUPAC Name9-[[(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
SMILESO=C1NC(=O)C2(CCCC2CNc2ccc3nnc(-c4ccsc4)n3n2)N1
InChIInChI=1S/C17H17N7O2S/c25-15-17(20-16(26)19-15)6-1-2-11(17)8-18-12-3-4-13-21-22-14(24(13)23-12)10-5-7-27-9-10/h3-5,7,9,11H,1-2,6,8H2,(H,18,23)(H2,19,20,25,26)
InChIKeyIQLYIVFGXYSEEP-UHFFFAOYSA-N
XLogP1.64
TPSA113.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

Analyze 9-[[(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione with MolForge

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Related Compounds

N-[2-(4-fluorophenyl)ethyl]-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133488143
N-(2-morpholin-4-ylpropyl)-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133489519
N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133488984
N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133489914
N-[[4-(methoxymethyl)phenyl]methyl]-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133489560
N-pentan-3-yl-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133488071
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133489634
N-[(1-pyrrolidin-3-yltriazol-4-yl)methyl]-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 166248002
N-[(3,5-diethyl-1,2-oxazol-4-yl)methyl]-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133493180
3-thiophen-3-yl-N-[3-(trifluoromethyl)cyclohexyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133489106
N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133489216
N-(1-morpholin-4-ylpropan-2-yl)-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133489798

Frequently Asked Questions

What is the IUPAC name of 9-[[(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
The IUPAC name of 9-[[(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione (CID 133492065) is 9-[[(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione.
What is the SMILES notation for 9-[[(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
The canonical SMILES for 9-[[(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione is O=C1NC(=O)C2(CCCC2CNc2ccc3nnc(-c4ccsc4)n3n2)N1.
What is the InChIKey of 9-[[(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
The InChIKey is IQLYIVFGXYSEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N7O2S/c25-15-17(20-16(26)19-15)6-1-2-11(17)8-18-12-3-4-13-21-22-14(24(13)23-12)10-5-7-27-9-10/h3-5,7,9,11H,1-2,6,8H2,(H,18,23)(H2,19,20,25,26).
What are the key properties of 9-[[(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
9-[[(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione has a molecular weight of 383.44 g/mol, XLogP of 1.64, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione is sourced from PubChem (CID 133492065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).