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

C27H30N6O5S — CID 16808179

IUPACN-[2-[6-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)NCCc4ccc(OC)c(OC)c4)nn23)cc1
InChIInChI=1S/C27H30N6O5S/c1-36-20-7-5-19(6-8-20)27(35)29-15-13-24-31-30-23-10-11-26(32-33(23)24)39-17-25(34)28-14-12-18-4-9-21(37-2)22(16-18)38-3/h4-11,16H,12-15,17H2,1-3H3,(H,28,34)(H,29,35)
InChIKeyXFXBTETXPSQFNL-UHFFFAOYSA-N
MW550.64 g/mol
LogP2.57
Rot. Bonds13

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

N-[2-[6-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methoxybenzamide (PubChem CID 16808179) has the molecular formula C27H30N6O5S and a molecular weight of 550.64 g/mol. Its IUPAC name is N-[2-[6-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[6-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methoxybenzamide
PubChem CID16808179
Molecular FormulaC27H30N6O5S
Molecular Weight550.64 g/mol
Exact Mass550.20
IUPAC NameN-[2-[6-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)NCCc4ccc(OC)c(OC)c4)nn23)cc1
InChIInChI=1S/C27H30N6O5S/c1-36-20-7-5-19(6-8-20)27(35)29-15-13-24-31-30-23-10-11-26(32-33(23)24)39-17-25(34)28-14-12-18-4-9-21(37-2)22(16-18)38-3/h4-11,16H,12-15,17H2,1-3H3,(H,28,34)(H,29,35)
InChIKeyXFXBTETXPSQFNL-UHFFFAOYSA-N
XLogP2.57
TPSA128.97 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.64
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[2-[6-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methoxybenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[6-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methoxybenzamide?
The IUPAC name of N-[2-[6-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methoxybenzamide (CID 16808179) is N-[2-[6-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-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-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methoxybenzamide?
The canonical SMILES for N-[2-[6-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methoxybenzamide is COc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)NCCc4ccc(OC)c(OC)c4)nn23)cc1.
What is the InChIKey of N-[2-[6-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methoxybenzamide?
The InChIKey is XFXBTETXPSQFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O5S/c1-36-20-7-5-19(6-8-20)27(35)29-15-13-24-31-30-23-10-11-26(32-33(23)24)39-17-25(34)28-14-12-18-4-9-21(37-2)22(16-18)38-3/h4-11,16H,12-15,17H2,1-3H3,(H,28,34)(H,29,35).
What are the key properties of N-[2-[6-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methoxybenzamide?
N-[2-[6-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methoxybenzamide has a molecular weight of 550.64 g/mol, XLogP of 2.57, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methoxybenzamide is sourced from PubChem (CID 16808179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).