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

C27H32N4O2S — CID 22514307

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

N-[3-(N-ethyl-3-methylanilino)propyl]-4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide (PubChem CID 22514307) has the molecular formula C27H32N4O2S and a molecular weight of 476.65 g/mol. Its IUPAC name is N-[3-(N-ethyl-3-methylanilino)propyl]-4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide.

Molecular Properties

• Compound Name: N-[3-(N-ethyl-3-methylanilino)propyl]-4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide
• PubChem CID: 22514307
• Molecular Formula: C27H32N4O2S
• Molecular Weight: 476.65 g/mol
• Exact Mass: 476.22
• IUPAC Name: N-[3-(N-ethyl-3-methylanilino)propyl]-4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide
• SMILES: CCN(CCCNC(=O)CCCn1nc(C)c2sc3ccccc3c2c1=O)c1cccc(C)c1
• InChI: InChI=1S/C27H32N4O2S/c1-4-30(21-11-7-10-19(2)18-21)16-9-15-28-24(32)14-8-17-31-27(33)25-22-12-5-6-13-23(22)34-26(25)20(3)29-31/h5-7,10-13,18H,4,8-9,14-17H2,1-3H3,(H,28,32)
• InChIKey: KNUZCOKXKCVNRC-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.65
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(N-ethyl-3-methylanilino)propyl]-4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide?

The IUPAC name of N-[3-(N-ethyl-3-methylanilino)propyl]-4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide (CID 22514307) is N-[3-(N-ethyl-3-methylanilino)propyl]-4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide.

What is the SMILES notation for N-[3-(N-ethyl-3-methylanilino)propyl]-4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide?

The canonical SMILES for N-[3-(N-ethyl-3-methylanilino)propyl]-4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide is CCN(CCCNC(=O)CCCn1nc(C)c2sc3ccccc3c2c1=O)c1cccc(C)c1.

What is the InChIKey of N-[3-(N-ethyl-3-methylanilino)propyl]-4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide?

The InChIKey is KNUZCOKXKCVNRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O2S/c1-4-30(21-11-7-10-19(2)18-21)16-9-15-28-24(32)14-8-17-31-27(33)25-22-12-5-6-13-23(22)34-26(25)20(3)29-31/h5-7,10-13,18H,4,8-9,14-17H2,1-3H3,(H,28,32).

What are the key properties of N-[3-(N-ethyl-3-methylanilino)propyl]-4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide?

N-[3-(N-ethyl-3-methylanilino)propyl]-4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide has a molecular weight of 476.65 g/mol, XLogP of 5.04, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(N-ethyl-3-methylanilino)propyl]-4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide is sourced from PubChem (CID 22514307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).