N-[2-[6-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methoxybenzamide

C25H26N6O5S — CID 16825721

IUPACN-[2-[6-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)Nc4ccc(OC)c(OC)c4)nn23)cc1
InChIInChI=1S/C25H26N6O5S/c1-34-18-7-4-16(5-8-18)25(33)26-13-12-22-29-28-21-10-11-24(30-31(21)22)37-15-23(32)27-17-6-9-19(35-2)20(14-17)36-3/h4-11,14H,12-13,15H2,1-3H3,(H,26,33)(H,27,32)
InChIKeyAQSLVELNIPFKMK-UHFFFAOYSA-N
MW522.59 g/mol
LogP2.85
Rot. Bonds11

About N-[2-[6-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methoxybenzamide

N-[2-[6-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methoxybenzamide (PubChem CID 16825721) has the molecular formula C25H26N6O5S and a molecular weight of 522.59 g/mol. Its IUPAC name is N-[2-[6-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[6-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methoxybenzamide
PubChem CID16825721
Molecular FormulaC25H26N6O5S
Molecular Weight522.59 g/mol
Exact Mass522.17
IUPAC NameN-[2-[6-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)Nc4ccc(OC)c(OC)c4)nn23)cc1
InChIInChI=1S/C25H26N6O5S/c1-34-18-7-4-16(5-8-18)25(33)26-13-12-22-29-28-21-10-11-24(30-31(21)22)37-15-23(32)27-17-6-9-19(35-2)20(14-17)36-3/h4-11,14H,12-13,15H2,1-3H3,(H,26,33)(H,27,32)
InChIKeyAQSLVELNIPFKMK-UHFFFAOYSA-N
XLogP2.85
TPSA128.97 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.59
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

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
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
N-[2-[6-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methoxybenzamide
CID 18562965
N-[2-[6-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methoxybenzamide
CID 18562958
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-[6-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
CID 18562812
4-fluoro-N-[2-[6-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
CID 16819640
N-[2-[6-(2,4-dioxopentan-3-ylsulfanyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methoxybenzamide
CID 18562989
N-(3,4-dichlorophenyl)-2-[[3-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide
CID 43957544
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
N-[2-[6-[2-(4-butylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
CID 18562817

Frequently Asked Questions

What is the IUPAC name of N-[2-[6-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methoxybenzamide?
The IUPAC name of N-[2-[6-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methoxybenzamide (CID 16825721) is N-[2-[6-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methoxybenzamide.
What is the SMILES notation for N-[2-[6-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methoxybenzamide?
The canonical SMILES for N-[2-[6-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methoxybenzamide is COc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)Nc4ccc(OC)c(OC)c4)nn23)cc1.
What is the InChIKey of N-[2-[6-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methoxybenzamide?
The InChIKey is AQSLVELNIPFKMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O5S/c1-34-18-7-4-16(5-8-18)25(33)26-13-12-22-29-28-21-10-11-24(30-31(21)22)37-15-23(32)27-17-6-9-19(35-2)20(14-17)36-3/h4-11,14H,12-13,15H2,1-3H3,(H,26,33)(H,27,32).
What are the key properties of N-[2-[6-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methoxybenzamide?
N-[2-[6-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methoxybenzamide has a molecular weight of 522.59 g/mol, XLogP of 2.85, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methoxybenzamide is sourced from PubChem (CID 16825721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).