N-[6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-yl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide

C17H20N6O4S2 — CID 108742709

About N-[6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-yl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide

N-[6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-yl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide (PubChem CID 108742709) has the molecular formula C17H20N6O4S2 and a molecular weight of 436.52 g/mol. Its IUPAC name is N-[6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-yl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: N-[6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-yl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
• PubChem CID: 108742709
• Molecular Formula: C17H20N6O4S2
• Molecular Weight: 436.52 g/mol
• Exact Mass: 436.10
• IUPAC Name: N-[6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-yl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
• SMILES: CN1CCN(S(=O)(=O)c2ccc3nc(NC(=O)C4=NNC(=O)CC4)sc3c2)CC1
• InChI: InChI=1S/C17H20N6O4S2/c1-22-6-8-23(9-7-22)29(26,27)11-2-3-12-14(10-11)28-17(18-12)19-16(25)13-4-5-15(24)21-20-13/h2-3,10H,4-9H2,1H3,(H,21,24)(H,18,19,25)
• InChIKey: NAKPORPXKHTYEC-UHFFFAOYSA-N
• XLogP: 0.44
• TPSA: 124.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.52
LogP ≤ 5	0.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-yl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide?

The IUPAC name of N-[6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-yl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide (CID 108742709) is N-[6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-yl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide.

What is the SMILES notation for N-[6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-yl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide?

The canonical SMILES for N-[6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-yl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide is CN1CCN(S(=O)(=O)c2ccc3nc(NC(=O)C4=NNC(=O)CC4)sc3c2)CC1.

What is the InChIKey of N-[6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-yl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide?

The InChIKey is NAKPORPXKHTYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O4S2/c1-22-6-8-23(9-7-22)29(26,27)11-2-3-12-14(10-11)28-17(18-12)19-16(25)13-4-5-15(24)21-20-13/h2-3,10H,4-9H2,1H3,(H,21,24)(H,18,19,25).

What are the key properties of N-[6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-yl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide?

N-[6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-yl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide has a molecular weight of 436.52 g/mol, XLogP of 0.44, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-yl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide is sourced from PubChem (CID 108742709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).