2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-[3-(4-propylpiperazin-1-yl)propyl]butanamide

C25H35N5O2S — CID 22514201

IUPAC2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-[3-(4-propylpiperazin-1-yl)propyl]butanamide
SMILESCCCN1CCN(CCCNC(=O)C(CC)n2nc(C)c3sc4ccccc4c3c2=O)CC1
InChIInChI=1S/C25H35N5O2S/c1-4-12-28-14-16-29(17-15-28)13-8-11-26-24(31)20(5-2)30-25(32)22-19-9-6-7-10-21(19)33-23(22)18(3)27-30/h6-7,9-10,20H,4-5,8,11-17H2,1-3H3,(H,26,31)
InChIKeyQUONJMFSXROQNV-UHFFFAOYSA-N
MW469.66 g/mol
LogP3.40
Rot. Bonds9

About 2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-[3-(4-propylpiperazin-1-yl)propyl]butanamide

2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-[3-(4-propylpiperazin-1-yl)propyl]butanamide (PubChem CID 22514201) has the molecular formula C25H35N5O2S and a molecular weight of 469.66 g/mol. Its IUPAC name is 2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-[3-(4-propylpiperazin-1-yl)propyl]butanamide.

Molecular Properties

Compound Name2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-[3-(4-propylpiperazin-1-yl)propyl]butanamide
PubChem CID22514201
Molecular FormulaC25H35N5O2S
Molecular Weight469.66 g/mol
Exact Mass469.25
IUPAC Name2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-[3-(4-propylpiperazin-1-yl)propyl]butanamide
SMILESCCCN1CCN(CCCNC(=O)C(CC)n2nc(C)c3sc4ccccc4c3c2=O)CC1
InChIInChI=1S/C25H35N5O2S/c1-4-12-28-14-16-29(17-15-28)13-8-11-26-24(31)20(5-2)30-25(32)22-19-9-6-7-10-21(19)33-23(22)18(3)27-30/h6-7,9-10,20H,4-5,8,11-17H2,1-3H3,(H,26,31)
InChIKeyQUONJMFSXROQNV-UHFFFAOYSA-N
XLogP3.40
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.66
LogP ≤ 53.40
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 2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-[3-(4-propylpiperazin-1-yl)propyl]butanamide?
The IUPAC name of 2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-[3-(4-propylpiperazin-1-yl)propyl]butanamide (CID 22514201) is 2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-[3-(4-propylpiperazin-1-yl)propyl]butanamide.
What is the SMILES notation for 2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-[3-(4-propylpiperazin-1-yl)propyl]butanamide?
The canonical SMILES for 2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-[3-(4-propylpiperazin-1-yl)propyl]butanamide is CCCN1CCN(CCCNC(=O)C(CC)n2nc(C)c3sc4ccccc4c3c2=O)CC1.
What is the InChIKey of 2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-[3-(4-propylpiperazin-1-yl)propyl]butanamide?
The InChIKey is QUONJMFSXROQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O2S/c1-4-12-28-14-16-29(17-15-28)13-8-11-26-24(31)20(5-2)30-25(32)22-19-9-6-7-10-21(19)33-23(22)18(3)27-30/h6-7,9-10,20H,4-5,8,11-17H2,1-3H3,(H,26,31).
What are the key properties of 2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-[3-(4-propylpiperazin-1-yl)propyl]butanamide?
2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-[3-(4-propylpiperazin-1-yl)propyl]butanamide has a molecular weight of 469.66 g/mol, XLogP of 3.40, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-[3-(4-propylpiperazin-1-yl)propyl]butanamide is sourced from PubChem (CID 22514201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).