N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-2-(7-oxothieno[2,3-d]pyridazin-6-yl)acetamide

C22H26ClN5O2S — CID 6625264

IUPACN-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-2-(7-oxothieno[2,3-d]pyridazin-6-yl)acetamide
SMILESCc1ccc(Cl)cc1N1CCN(CCCNC(=O)Cn2ncc3ccsc3c2=O)CC1
InChIInChI=1S/C22H26ClN5O2S/c1-16-3-4-18(23)13-19(16)27-10-8-26(9-11-27)7-2-6-24-20(29)15-28-22(30)21-17(14-25-28)5-12-31-21/h3-5,12-14H,2,6-11,15H2,1H3,(H,24,29)
InChIKeyMHLVVYZEMAGINA-UHFFFAOYSA-N
MW460.00 g/mol
LogP2.75
Rot. Bonds7

About N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-2-(7-oxothieno[2,3-d]pyridazin-6-yl)acetamide

N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-2-(7-oxothieno[2,3-d]pyridazin-6-yl)acetamide (PubChem CID 6625264) has the molecular formula C22H26ClN5O2S and a molecular weight of 460.00 g/mol. Its IUPAC name is N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-2-(7-oxothieno[2,3-d]pyridazin-6-yl)acetamide.

Molecular Properties

Compound NameN-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-2-(7-oxothieno[2,3-d]pyridazin-6-yl)acetamide
PubChem CID6625264
Molecular FormulaC22H26ClN5O2S
Molecular Weight460.00 g/mol
Exact Mass459.15
IUPAC NameN-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-2-(7-oxothieno[2,3-d]pyridazin-6-yl)acetamide
SMILESCc1ccc(Cl)cc1N1CCN(CCCNC(=O)Cn2ncc3ccsc3c2=O)CC1
InChIInChI=1S/C22H26ClN5O2S/c1-16-3-4-18(23)13-19(16)27-10-8-26(9-11-27)7-2-6-24-20(29)15-28-22(30)21-17(14-25-28)5-12-31-21/h3-5,12-14H,2,6-11,15H2,1H3,(H,24,29)
InChIKeyMHLVVYZEMAGINA-UHFFFAOYSA-N
XLogP2.75
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.00
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-2-(7-oxothieno[2,3-d]pyridazin-6-yl)acetamide?
The IUPAC name of N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-2-(7-oxothieno[2,3-d]pyridazin-6-yl)acetamide (CID 6625264) is N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-2-(7-oxothieno[2,3-d]pyridazin-6-yl)acetamide.
What is the SMILES notation for N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-2-(7-oxothieno[2,3-d]pyridazin-6-yl)acetamide?
The canonical SMILES for N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-2-(7-oxothieno[2,3-d]pyridazin-6-yl)acetamide is Cc1ccc(Cl)cc1N1CCN(CCCNC(=O)Cn2ncc3ccsc3c2=O)CC1.
What is the InChIKey of N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-2-(7-oxothieno[2,3-d]pyridazin-6-yl)acetamide?
The InChIKey is MHLVVYZEMAGINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5O2S/c1-16-3-4-18(23)13-19(16)27-10-8-26(9-11-27)7-2-6-24-20(29)15-28-22(30)21-17(14-25-28)5-12-31-21/h3-5,12-14H,2,6-11,15H2,1H3,(H,24,29).
What are the key properties of N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-2-(7-oxothieno[2,3-d]pyridazin-6-yl)acetamide?
N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-2-(7-oxothieno[2,3-d]pyridazin-6-yl)acetamide has a molecular weight of 460.00 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-2-(7-oxothieno[2,3-d]pyridazin-6-yl)acetamide is sourced from PubChem (CID 6625264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).