2-[6-[4-(2-ethoxyphenyl)piperazin-1-yl]pyridazin-3-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide

C25H28FN5O2S — CID 53109201

IUPAC2-[6-[4-(2-ethoxyphenyl)piperazin-1-yl]pyridazin-3-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
SMILESCCOc1ccccc1N1CCN(c2ccc(SCC(=O)NCc3ccc(F)cc3)nn2)CC1
InChIInChI=1S/C25H28FN5O2S/c1-2-33-22-6-4-3-5-21(22)30-13-15-31(16-14-30)23-11-12-25(29-28-23)34-18-24(32)27-17-19-7-9-20(26)10-8-19/h3-12H,2,13-18H2,1H3,(H,27,32)
InChIKeyJEZCJSRODWCTBL-UHFFFAOYSA-N
MW481.60 g/mol
LogP3.75
Rot. Bonds9

About 2-[6-[4-(2-ethoxyphenyl)piperazin-1-yl]pyridazin-3-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide

2-[6-[4-(2-ethoxyphenyl)piperazin-1-yl]pyridazin-3-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 53109201) has the molecular formula C25H28FN5O2S and a molecular weight of 481.60 g/mol. Its IUPAC name is 2-[6-[4-(2-ethoxyphenyl)piperazin-1-yl]pyridazin-3-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[6-[4-(2-ethoxyphenyl)piperazin-1-yl]pyridazin-3-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID53109201
Molecular FormulaC25H28FN5O2S
Molecular Weight481.60 g/mol
Exact Mass481.19
IUPAC Name2-[6-[4-(2-ethoxyphenyl)piperazin-1-yl]pyridazin-3-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
SMILESCCOc1ccccc1N1CCN(c2ccc(SCC(=O)NCc3ccc(F)cc3)nn2)CC1
InChIInChI=1S/C25H28FN5O2S/c1-2-33-22-6-4-3-5-21(22)30-13-15-31(16-14-30)23-11-12-25(29-28-23)34-18-24(32)27-17-19-7-9-20(26)10-8-19/h3-12H,2,13-18H2,1H3,(H,27,32)
InChIKeyJEZCJSRODWCTBL-UHFFFAOYSA-N
XLogP3.75
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[6-[4-(2-ethoxyphenyl)piperazin-1-yl]pyridazin-3-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-(2-ethoxyphenyl)piperazin-1-yl]pyridazin-3-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[6-[4-(2-ethoxyphenyl)piperazin-1-yl]pyridazin-3-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide (CID 53109201) is 2-[6-[4-(2-ethoxyphenyl)piperazin-1-yl]pyridazin-3-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[6-[4-(2-ethoxyphenyl)piperazin-1-yl]pyridazin-3-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[6-[4-(2-ethoxyphenyl)piperazin-1-yl]pyridazin-3-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide is CCOc1ccccc1N1CCN(c2ccc(SCC(=O)NCc3ccc(F)cc3)nn2)CC1.
What is the InChIKey of 2-[6-[4-(2-ethoxyphenyl)piperazin-1-yl]pyridazin-3-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is JEZCJSRODWCTBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O2S/c1-2-33-22-6-4-3-5-21(22)30-13-15-31(16-14-30)23-11-12-25(29-28-23)34-18-24(32)27-17-19-7-9-20(26)10-8-19/h3-12H,2,13-18H2,1H3,(H,27,32).
What are the key properties of 2-[6-[4-(2-ethoxyphenyl)piperazin-1-yl]pyridazin-3-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide?
2-[6-[4-(2-ethoxyphenyl)piperazin-1-yl]pyridazin-3-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 481.60 g/mol, XLogP of 3.75, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-(2-ethoxyphenyl)piperazin-1-yl]pyridazin-3-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 53109201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).