3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[2-(4-methylsulfanylphenyl)ethyl]propanamide

C24H30N6O3S — CID 20957247

IUPAC3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[2-(4-methylsulfanylphenyl)ethyl]propanamide
SMILESCSc1ccc(CCNC(=O)CCc2nnc3ccc(N4CCC5(CC4)OCCO5)nn23)cc1
InChIInChI=1S/C24H30N6O3S/c1-34-19-4-2-18(3-5-19)10-13-25-23(31)9-8-21-27-26-20-6-7-22(28-30(20)21)29-14-11-24(12-15-29)32-16-17-33-24/h2-7H,8-17H2,1H3,(H,25,31)
InChIKeyHQTTWAYOHXRYQM-UHFFFAOYSA-N
MW482.61 g/mol
LogP2.48
Rot. Bonds8

About 3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[2-(4-methylsulfanylphenyl)ethyl]propanamide

3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[2-(4-methylsulfanylphenyl)ethyl]propanamide (PubChem CID 20957247) has the molecular formula C24H30N6O3S and a molecular weight of 482.61 g/mol. Its IUPAC name is 3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[2-(4-methylsulfanylphenyl)ethyl]propanamide.

Molecular Properties

Compound Name3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[2-(4-methylsulfanylphenyl)ethyl]propanamide
PubChem CID20957247
Molecular FormulaC24H30N6O3S
Molecular Weight482.61 g/mol
Exact Mass482.21
IUPAC Name3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[2-(4-methylsulfanylphenyl)ethyl]propanamide
SMILESCSc1ccc(CCNC(=O)CCc2nnc3ccc(N4CCC5(CC4)OCCO5)nn23)cc1
InChIInChI=1S/C24H30N6O3S/c1-34-19-4-2-18(3-5-19)10-13-25-23(31)9-8-21-27-26-20-6-7-22(28-30(20)21)29-14-11-24(12-15-29)32-16-17-33-24/h2-7H,8-17H2,1H3,(H,25,31)
InChIKeyHQTTWAYOHXRYQM-UHFFFAOYSA-N
XLogP2.48
TPSA93.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.61
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[2-(4-methylsulfanylphenyl)ethyl]propanamide with MolForge

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Related Compounds

2-((3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)thio)-N-((tetrahydrofuran-2-yl)methyl)acetamide
CID 3238623
N-{2-[4-(Methylsulfanyl)phenyl]ethyl}-3-[6-(pyrrolidin-1-YL)-[1,2,4]triazolo[4,3-B]pyridazin-3-YL]propanamide
CID 20903834
N-{2-[4-(Methylsulfanyl)phenyl]ethyl}-3-[6-(morpholin-4-YL)-[1,2,4]triazolo[4,3-B]pyridazin-3-YL]propanamide
CID 20904150
3-(6-{1,4-Dioxa-8-azaspiro[4.5]decan-8-YL}-[1,2,4]triazolo[4,3-B]pyridazin-3-YL)-N-[(4-fluorophenyl)methyl]propanamide
CID 20957185
3-(6-{1,4-Dioxa-8-azaspiro[4.5]decan-8-YL}-[1,2,4]triazolo[4,3-B]pyridazin-3-YL)-N-(4-ethylphenyl)propanamide
CID 20957251
3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(2-methylphenyl)propanamide
CID 20957195
3-(6-{1,4-Dioxa-8-azaspiro[4.5]decan-8-YL}-[1,2,4]triazolo[4,3-B]pyridazin-3-YL)-N-(3-fluoro-4-methylphenyl)propanamide
CID 20957239
1-{1,4-Dioxa-8-azaspiro[4.5]decan-8-YL}-3-(6-{[(4-fluorophenyl)methyl]amino}-[1,2,4]triazolo[4,3-B]pyridazin-3-YL)propan-1-one
CID 20957260
N-{2-[4-(Methylsulfanyl)phenyl]ethyl}-3-[6-(piperidin-1-YL)-[1,2,4]triazolo[4,3-B]pyridazin-3-YL]propanamide
CID 20904077
3-(6-{1,4-Dioxa-8-azaspiro[4.5]decan-8-YL}-[1,2,4]triazolo[4,3-B]pyridazin-3-YL)-N-[(4-methylphenyl)methyl]propanamide
CID 20957223
N-{2-[4-(Methylsulfanyl)phenyl]ethyl}-3-(6-{[3-(2-oxopyrrolidin-1-YL)propyl]amino}-[1,2,4]triazolo[4,3-B]pyridazin-3-YL)propanamide
CID 20957513
3-[6-(Benzylamino)-[1,2,4]triazolo[4,3-B]pyridazin-3-YL]-1-{1,4-dioxa-8-azaspiro[4.5]decan-8-YL}propan-1-one
CID 20956896

Frequently Asked Questions

What is the IUPAC name of 3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[2-(4-methylsulfanylphenyl)ethyl]propanamide?
The IUPAC name of 3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[2-(4-methylsulfanylphenyl)ethyl]propanamide (CID 20957247) is 3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[2-(4-methylsulfanylphenyl)ethyl]propanamide.
What is the SMILES notation for 3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[2-(4-methylsulfanylphenyl)ethyl]propanamide?
The canonical SMILES for 3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[2-(4-methylsulfanylphenyl)ethyl]propanamide is CSc1ccc(CCNC(=O)CCc2nnc3ccc(N4CCC5(CC4)OCCO5)nn23)cc1.
What is the InChIKey of 3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[2-(4-methylsulfanylphenyl)ethyl]propanamide?
The InChIKey is HQTTWAYOHXRYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O3S/c1-34-19-4-2-18(3-5-19)10-13-25-23(31)9-8-21-27-26-20-6-7-22(28-30(20)21)29-14-11-24(12-15-29)32-16-17-33-24/h2-7H,8-17H2,1H3,(H,25,31).
What are the key properties of 3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[2-(4-methylsulfanylphenyl)ethyl]propanamide?
3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[2-(4-methylsulfanylphenyl)ethyl]propanamide has a molecular weight of 482.61 g/mol, XLogP of 2.48, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[2-(4-methylsulfanylphenyl)ethyl]propanamide is sourced from PubChem (CID 20957247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).