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

C23H28N6O3S — CID 18562965

IUPACN-[2-[6-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)NC4CCCCC4)nn23)cc1
InChIInChI=1S/C23H28N6O3S/c1-32-18-9-7-16(8-10-18)23(31)24-14-13-20-27-26-19-11-12-22(28-29(19)20)33-15-21(30)25-17-5-3-2-4-6-17/h7-12,17H,2-6,13-15H2,1H3,(H,24,31)(H,25,30)
InChIKeyKRNAIWOTBFESCT-UHFFFAOYSA-N
MW468.58 g/mol
LogP2.65
Rot. Bonds9

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

N-[2-[6-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methoxybenzamide (PubChem CID 18562965) has the molecular formula C23H28N6O3S and a molecular weight of 468.58 g/mol. Its IUPAC name is N-[2-[6-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[6-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methoxybenzamide
PubChem CID18562965
Molecular FormulaC23H28N6O3S
Molecular Weight468.58 g/mol
Exact Mass468.19
IUPAC NameN-[2-[6-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)NC4CCCCC4)nn23)cc1
InChIInChI=1S/C23H28N6O3S/c1-32-18-9-7-16(8-10-18)23(31)24-14-13-20-27-26-19-11-12-22(28-29(19)20)33-15-21(30)25-17-5-3-2-4-6-17/h7-12,17H,2-6,13-15H2,1H3,(H,24,31)(H,25,30)
InChIKeyKRNAIWOTBFESCT-UHFFFAOYSA-N
XLogP2.65
TPSA110.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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
N-cyclohexyl-2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide
CID 18554148
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-[2-[6-(2,4-dioxopentan-3-ylsulfanyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methoxybenzamide
CID 18562989
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-[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-[5-[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
CID 35518548
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-bromoanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methylbenzamide
CID 18562881
benzyl 2-[[3-(2-benzamidoethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetate
CID 18562867
methyl (2S)-2-[[3-[2-[(4-methylbenzoyl)amino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propanoate
CID 7207628
N-cycloheptyl-2-(4-methoxyphenyl)sulfanylacetamide
CID 7992638

Frequently Asked Questions

What is the IUPAC name of N-[2-[6-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methoxybenzamide?
The IUPAC name of N-[2-[6-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methoxybenzamide (CID 18562965) is N-[2-[6-[2-(cyclohexylamino)-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-(cyclohexylamino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methoxybenzamide?
The canonical SMILES for N-[2-[6-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methoxybenzamide is COc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)NC4CCCCC4)nn23)cc1.
What is the InChIKey of N-[2-[6-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methoxybenzamide?
The InChIKey is KRNAIWOTBFESCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O3S/c1-32-18-9-7-16(8-10-18)23(31)24-14-13-20-27-26-19-11-12-22(28-29(19)20)33-15-21(30)25-17-5-3-2-4-6-17/h7-12,17H,2-6,13-15H2,1H3,(H,24,31)(H,25,30).
What are the key properties of N-[2-[6-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methoxybenzamide?
N-[2-[6-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methoxybenzamide has a molecular weight of 468.58 g/mol, XLogP of 2.65, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methoxybenzamide is sourced from PubChem (CID 18562965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).