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

C23H22N6O3S — CID 18562827

IUPACN-[2-[6-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
SMILESCOc1ccccc1NC(=O)CSc1ccc2nnc(CCNC(=O)c3ccccc3)n2n1
InChIInChI=1S/C23H22N6O3S/c1-32-18-10-6-5-9-17(18)25-21(30)15-33-22-12-11-19-26-27-20(29(19)28-22)13-14-24-23(31)16-7-3-2-4-8-16/h2-12H,13-15H2,1H3,(H,24,31)(H,25,30)
InChIKeyDLRYJMJBQFQRMG-UHFFFAOYSA-N
MW462.54 g/mol
LogP2.84
Rot. Bonds9

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

N-[2-[6-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide (PubChem CID 18562827) has the molecular formula C23H22N6O3S and a molecular weight of 462.54 g/mol. Its IUPAC name is N-[2-[6-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide.

Molecular Properties

Compound NameN-[2-[6-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
PubChem CID18562827
Molecular FormulaC23H22N6O3S
Molecular Weight462.54 g/mol
Exact Mass462.15
IUPAC NameN-[2-[6-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
SMILESCOc1ccccc1NC(=O)CSc1ccc2nnc(CCNC(=O)c3ccccc3)n2n1
InChIInChI=1S/C23H22N6O3S/c1-32-18-10-6-5-9-17(18)25-21(30)15-33-22-12-11-19-26-27-20(29(19)28-22)13-14-24-23(31)16-7-3-2-4-8-16/h2-12H,13-15H2,1H3,(H,24,31)(H,25,30)
InChIKeyDLRYJMJBQFQRMG-UHFFFAOYSA-N
XLogP2.84
TPSA110.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.54
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[6-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide?
The IUPAC name of N-[2-[6-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide (CID 18562827) is N-[2-[6-[2-(2-methoxyanilino)-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-methoxyanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide?
The canonical SMILES for N-[2-[6-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide is COc1ccccc1NC(=O)CSc1ccc2nnc(CCNC(=O)c3ccccc3)n2n1.
What is the InChIKey of N-[2-[6-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide?
The InChIKey is DLRYJMJBQFQRMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O3S/c1-32-18-10-6-5-9-17(18)25-21(30)15-33-22-12-11-19-26-27-20(29(19)28-22)13-14-24-23(31)16-7-3-2-4-8-16/h2-12H,13-15H2,1H3,(H,24,31)(H,25,30).
What are the key properties of N-[2-[6-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide?
N-[2-[6-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide has a molecular weight of 462.54 g/mol, XLogP of 2.84, 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-(2-methoxyanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide is sourced from PubChem (CID 18562827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).