N-benzyl-2-[4-(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]acetamide

C22H23N7OS — CID 133489045

IUPACN-benzyl-2-[4-(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(c2ccc3nnc(-c4ccsc4)n3n2)CC1)NCc1ccccc1
InChIInChI=1S/C22H23N7OS/c30-21(23-14-17-4-2-1-3-5-17)15-27-9-11-28(12-10-27)20-7-6-19-24-25-22(29(19)26-20)18-8-13-31-16-18/h1-8,13,16H,9-12,14-15H2,(H,23,30)
InChIKeyHGOQHOWVWQRZHJ-UHFFFAOYSA-N
MW433.54 g/mol
LogP2.29
Rot. Bonds6

About N-benzyl-2-[4-(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]acetamide

N-benzyl-2-[4-(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]acetamide (PubChem CID 133489045) has the molecular formula C22H23N7OS and a molecular weight of 433.54 g/mol. Its IUPAC name is N-benzyl-2-[4-(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[4-(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]acetamide
PubChem CID133489045
Molecular FormulaC22H23N7OS
Molecular Weight433.54 g/mol
Exact Mass433.17
IUPAC NameN-benzyl-2-[4-(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(c2ccc3nnc(-c4ccsc4)n3n2)CC1)NCc1ccccc1
InChIInChI=1S/C22H23N7OS/c30-21(23-14-17-4-2-1-3-5-17)15-27-9-11-28(12-10-27)20-7-6-19-24-25-22(29(19)26-20)18-8-13-31-16-18/h1-8,13,16H,9-12,14-15H2,(H,23,30)
InChIKeyHGOQHOWVWQRZHJ-UHFFFAOYSA-N
XLogP2.29
TPSA78.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.54
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[4-(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]acetamide?
The IUPAC name of N-benzyl-2-[4-(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]acetamide (CID 133489045) is N-benzyl-2-[4-(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]acetamide.
What is the SMILES notation for N-benzyl-2-[4-(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]acetamide?
The canonical SMILES for N-benzyl-2-[4-(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]acetamide is O=C(CN1CCN(c2ccc3nnc(-c4ccsc4)n3n2)CC1)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[4-(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]acetamide?
The InChIKey is HGOQHOWVWQRZHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7OS/c30-21(23-14-17-4-2-1-3-5-17)15-27-9-11-28(12-10-27)20-7-6-19-24-25-22(29(19)26-20)18-8-13-31-16-18/h1-8,13,16H,9-12,14-15H2,(H,23,30).
What are the key properties of N-benzyl-2-[4-(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]acetamide?
N-benzyl-2-[4-(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]acetamide has a molecular weight of 433.54 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[4-(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]acetamide is sourced from PubChem (CID 133489045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).