N-[2-[6-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide

C24H22N6O4S — CID 18562832

IUPACN-[2-[6-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
SMILESO=C(CSc1ccc2nnc(CCNC(=O)c3ccccc3)n2n1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C24H22N6O4S/c31-22(26-17-6-7-18-19(14-17)34-13-12-33-18)15-35-23-9-8-20-27-28-21(30(20)29-23)10-11-25-24(32)16-4-2-1-3-5-16/h1-9,14H,10-13,15H2,(H,25,32)(H,26,31)
InChIKeyYFNVEKJOAHJPNA-UHFFFAOYSA-N
MW490.55 g/mol
LogP2.60
Rot. Bonds8

About N-[2-[6-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide

N-[2-[6-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide (PubChem CID 18562832) has the molecular formula C24H22N6O4S and a molecular weight of 490.55 g/mol. Its IUPAC name is N-[2-[6-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide.

Molecular Properties

Compound NameN-[2-[6-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
PubChem CID18562832
Molecular FormulaC24H22N6O4S
Molecular Weight490.55 g/mol
Exact Mass490.14
IUPAC NameN-[2-[6-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
SMILESO=C(CSc1ccc2nnc(CCNC(=O)c3ccccc3)n2n1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C24H22N6O4S/c31-22(26-17-6-7-18-19(14-17)34-13-12-33-18)15-35-23-9-8-20-27-28-21(30(20)29-23)10-11-25-24(32)16-4-2-1-3-5-16/h1-9,14H,10-13,15H2,(H,25,32)(H,26,31)
InChIKeyYFNVEKJOAHJPNA-UHFFFAOYSA-N
XLogP2.60
TPSA119.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.55
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[2-[6-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide with MolForge

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Related Compounds

N-[2-[6-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
CID 18562812
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide
CID 16815052
N-[2-[6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methylbenzamide
CID 18562881
4-fluoro-N-[2-[6-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
CID 16819641
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide
CID 16815075
4-methyl-N-[2-[6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
CID 12006042
benzyl 2-[[3-(2-benzamidoethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetate
CID 18562867
4-methoxy-N-[2-[6-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
CID 18562956
4-methoxy-N-[2-[6-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
CID 18562959
N-[6-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylpyridazin-3-yl]-2-fluorobenzamide
CID 42139057
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]benzamide
CID 6460389
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-quinolin-2-ylsulfanylacetamide
CID 1278676

Frequently Asked Questions

What is the IUPAC name of N-[2-[6-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide?
The IUPAC name of N-[2-[6-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide (CID 18562832) is N-[2-[6-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide.
What is the SMILES notation for N-[2-[6-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide?
The canonical SMILES for N-[2-[6-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide is O=C(CSc1ccc2nnc(CCNC(=O)c3ccccc3)n2n1)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of N-[2-[6-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide?
The InChIKey is YFNVEKJOAHJPNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O4S/c31-22(26-17-6-7-18-19(14-17)34-13-12-33-18)15-35-23-9-8-20-27-28-21(30(20)29-23)10-11-25-24(32)16-4-2-1-3-5-16/h1-9,14H,10-13,15H2,(H,25,32)(H,26,31).
What are the key properties of N-[2-[6-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide?
N-[2-[6-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide has a molecular weight of 490.55 g/mol, XLogP of 2.60, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide is sourced from PubChem (CID 18562832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).