N-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methyl-1,2-benzothiazol-2-ium-5-yl]-2-(2-fluoro-6-methoxyphenyl)-3-oxopyridazine-4-carboxamide

C25H24FN6O3S+ — CID 177108950

About N-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methyl-1,2-benzothiazol-2-ium-5-yl]-2-(2-fluoro-6-methoxyphenyl)-3-oxopyridazine-4-carboxamide

N-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methyl-1,2-benzothiazol-2-ium-5-yl]-2-(2-fluoro-6-methoxyphenyl)-3-oxopyridazine-4-carboxamide (PubChem CID 177108950) has the molecular formula C25H24FN6O3S+ and a molecular weight of 507.57 g/mol. Its IUPAC name is N-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methyl-1,2-benzothiazol-2-ium-5-yl]-2-(2-fluoro-6-methoxyphenyl)-3-oxopyridazine-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methyl-1,2-benzothiazol-2-ium-5-yl]-2-(2-fluoro-6-methoxyphenyl)-3-oxopyridazine-4-carboxamide
• PubChem CID: 177108950
• Molecular Formula: C25H24FN6O3S+
• Molecular Weight: 507.57 g/mol
• Exact Mass: 507.16
• IUPAC Name: N-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methyl-1,2-benzothiazol-2-ium-5-yl]-2-(2-fluoro-6-methoxyphenyl)-3-oxopyridazine-4-carboxamide
• SMILES: COc1cccc(F)c1-n1nccc(C(=O)Nc2ccc3s[n+](C)cc3c2N2C[C@@H]3C[C@H]2CN3)c1=O
• InChI: InChI=1S/C25H23FN6O3S/c1-30-13-17-21(36-30)7-6-19(22(17)31-12-14-10-15(31)11-27-14)29-24(33)16-8-9-28-32(25(16)34)23-18(26)4-3-5-20(23)35-2/h3-9,13-15,27H,10-12H2,1-2H3/p+1/t14-,15-/m0/s1
• InChIKey: REBZGISJHKHSKP-GJZGRUSLSA-O
• XLogP: 2.22
• TPSA: 92.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.57
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methyl-1,2-benzothiazol-2-ium-5-yl]-2-(2-fluoro-6-methoxyphenyl)-3-oxopyridazine-4-carboxamide?

The IUPAC name of N-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methyl-1,2-benzothiazol-2-ium-5-yl]-2-(2-fluoro-6-methoxyphenyl)-3-oxopyridazine-4-carboxamide (CID 177108950) is N-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methyl-1,2-benzothiazol-2-ium-5-yl]-2-(2-fluoro-6-methoxyphenyl)-3-oxopyridazine-4-carboxamide.

What is the SMILES notation for N-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methyl-1,2-benzothiazol-2-ium-5-yl]-2-(2-fluoro-6-methoxyphenyl)-3-oxopyridazine-4-carboxamide?

The canonical SMILES for N-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methyl-1,2-benzothiazol-2-ium-5-yl]-2-(2-fluoro-6-methoxyphenyl)-3-oxopyridazine-4-carboxamide is COc1cccc(F)c1-n1nccc(C(=O)Nc2ccc3s[n+](C)cc3c2N2C[C@@H]3C[C@H]2CN3)c1=O.

What is the InChIKey of N-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methyl-1,2-benzothiazol-2-ium-5-yl]-2-(2-fluoro-6-methoxyphenyl)-3-oxopyridazine-4-carboxamide?

The InChIKey is REBZGISJHKHSKP-GJZGRUSLSA-O. The full InChI is InChI=1S/C25H23FN6O3S/c1-30-13-17-21(36-30)7-6-19(22(17)31-12-14-10-15(31)11-27-14)29-24(33)16-8-9-28-32(25(16)34)23-18(26)4-3-5-20(23)35-2/h3-9,13-15,27H,10-12H2,1-2H3/p+1/t14-,15-/m0/s1.

What are the key properties of N-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methyl-1,2-benzothiazol-2-ium-5-yl]-2-(2-fluoro-6-methoxyphenyl)-3-oxopyridazine-4-carboxamide?

N-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methyl-1,2-benzothiazol-2-ium-5-yl]-2-(2-fluoro-6-methoxyphenyl)-3-oxopyridazine-4-carboxamide has a molecular weight of 507.57 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methyl-1,2-benzothiazol-2-ium-5-yl]-2-(2-fluoro-6-methoxyphenyl)-3-oxopyridazine-4-carboxamide is sourced from PubChem (CID 177108950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).