N-(6-ethoxy-1,3-benzothiazol-2-yl)-6-pyrrolidin-1-ylpyridazine-3-carboxamide;2,2,2-trifluoroacetic acid

C20H20F3N5O4S — CID 167835458

About N-(6-ethoxy-1,3-benzothiazol-2-yl)-6-pyrrolidin-1-ylpyridazine-3-carboxamide;2,2,2-trifluoroacetic acid

N-(6-ethoxy-1,3-benzothiazol-2-yl)-6-pyrrolidin-1-ylpyridazine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 167835458) has the molecular formula C20H20F3N5O4S and a molecular weight of 483.47 g/mol. Its IUPAC name is N-(6-ethoxy-1,3-benzothiazol-2-yl)-6-pyrrolidin-1-ylpyridazine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-(6-ethoxy-1,3-benzothiazol-2-yl)-6-pyrrolidin-1-ylpyridazine-3-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 167835458
• Molecular Formula: C20H20F3N5O4S
• Molecular Weight: 483.47 g/mol
• Exact Mass: 483.12
• IUPAC Name: N-(6-ethoxy-1,3-benzothiazol-2-yl)-6-pyrrolidin-1-ylpyridazine-3-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CCOc1ccc2nc(NC(=O)c3ccc(N4CCCC4)nn3)sc2c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H19N5O2S.C2HF3O2/c1-2-25-12-5-6-13-15(11-12)26-18(19-13)20-17(24)14-7-8-16(22-21-14)23-9-3-4-10-23;3-2(4,5)1(6)7/h5-8,11H,2-4,9-10H2,1H3,(H,19,20,24);(H,6,7)
• InChIKey: BXAMASKXSWEAKN-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 117.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.47
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-6-pyrrolidin-1-ylpyridazine-3-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-6-pyrrolidin-1-ylpyridazine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 167835458) is N-(6-ethoxy-1,3-benzothiazol-2-yl)-6-pyrrolidin-1-ylpyridazine-3-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-(6-ethoxy-1,3-benzothiazol-2-yl)-6-pyrrolidin-1-ylpyridazine-3-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-(6-ethoxy-1,3-benzothiazol-2-yl)-6-pyrrolidin-1-ylpyridazine-3-carboxamide;2,2,2-trifluoroacetic acid is CCOc1ccc2nc(NC(=O)c3ccc(N4CCCC4)nn3)sc2c1.O=C(O)C(F)(F)F.

What is the InChIKey of N-(6-ethoxy-1,3-benzothiazol-2-yl)-6-pyrrolidin-1-ylpyridazine-3-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is BXAMASKXSWEAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2S.C2HF3O2/c1-2-25-12-5-6-13-15(11-12)26-18(19-13)20-17(24)14-7-8-16(22-21-14)23-9-3-4-10-23;3-2(4,5)1(6)7/h5-8,11H,2-4,9-10H2,1H3,(H,19,20,24);(H,6,7).

What are the key properties of N-(6-ethoxy-1,3-benzothiazol-2-yl)-6-pyrrolidin-1-ylpyridazine-3-carboxamide;2,2,2-trifluoroacetic acid?

N-(6-ethoxy-1,3-benzothiazol-2-yl)-6-pyrrolidin-1-ylpyridazine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 483.47 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-ethoxy-1,3-benzothiazol-2-yl)-6-pyrrolidin-1-ylpyridazine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167835458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).