1-(6-fluoro-1,3-benzothiazol-2-yl)-N-[2-[3-(furan-2-yl)-6-oxopyridazin-1-yl]ethyl]piperidine-3-carboxamide

C23H22FN5O3S — CID 90610330

About 1-(6-fluoro-1,3-benzothiazol-2-yl)-N-[2-[3-(furan-2-yl)-6-oxopyridazin-1-yl]ethyl]piperidine-3-carboxamide

1-(6-fluoro-1,3-benzothiazol-2-yl)-N-[2-[3-(furan-2-yl)-6-oxopyridazin-1-yl]ethyl]piperidine-3-carboxamide (PubChem CID 90610330) has the molecular formula C23H22FN5O3S and a molecular weight of 467.53 g/mol. Its IUPAC name is 1-(6-fluoro-1,3-benzothiazol-2-yl)-N-[2-[3-(furan-2-yl)-6-oxopyridazin-1-yl]ethyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-(6-fluoro-1,3-benzothiazol-2-yl)-N-[2-[3-(furan-2-yl)-6-oxopyridazin-1-yl]ethyl]piperidine-3-carboxamide
• PubChem CID: 90610330
• Molecular Formula: C23H22FN5O3S
• Molecular Weight: 467.53 g/mol
• Exact Mass: 467.14
• IUPAC Name: 1-(6-fluoro-1,3-benzothiazol-2-yl)-N-[2-[3-(furan-2-yl)-6-oxopyridazin-1-yl]ethyl]piperidine-3-carboxamide
• SMILES: O=C(NCCn1nc(-c2ccco2)ccc1=O)C1CCCN(c2nc3ccc(F)cc3s2)C1
• InChI: InChI=1S/C23H22FN5O3S/c24-16-5-6-18-20(13-16)33-23(26-18)28-10-1-3-15(14-28)22(31)25-9-11-29-21(30)8-7-17(27-29)19-4-2-12-32-19/h2,4-8,12-13,15H,1,3,9-11,14H2,(H,25,31)
• InChIKey: RPGDHBVNBFRLDI-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 93.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.53
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(6-fluoro-1,3-benzothiazol-2-yl)-N-[2-[3-(furan-2-yl)-6-oxopyridazin-1-yl]ethyl]piperidine-3-carboxamide?

The IUPAC name of 1-(6-fluoro-1,3-benzothiazol-2-yl)-N-[2-[3-(furan-2-yl)-6-oxopyridazin-1-yl]ethyl]piperidine-3-carboxamide (CID 90610330) is 1-(6-fluoro-1,3-benzothiazol-2-yl)-N-[2-[3-(furan-2-yl)-6-oxopyridazin-1-yl]ethyl]piperidine-3-carboxamide.

What is the SMILES notation for 1-(6-fluoro-1,3-benzothiazol-2-yl)-N-[2-[3-(furan-2-yl)-6-oxopyridazin-1-yl]ethyl]piperidine-3-carboxamide?

The canonical SMILES for 1-(6-fluoro-1,3-benzothiazol-2-yl)-N-[2-[3-(furan-2-yl)-6-oxopyridazin-1-yl]ethyl]piperidine-3-carboxamide is O=C(NCCn1nc(-c2ccco2)ccc1=O)C1CCCN(c2nc3ccc(F)cc3s2)C1.

What is the InChIKey of 1-(6-fluoro-1,3-benzothiazol-2-yl)-N-[2-[3-(furan-2-yl)-6-oxopyridazin-1-yl]ethyl]piperidine-3-carboxamide?

The InChIKey is RPGDHBVNBFRLDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O3S/c24-16-5-6-18-20(13-16)33-23(26-18)28-10-1-3-15(14-28)22(31)25-9-11-29-21(30)8-7-17(27-29)19-4-2-12-32-19/h2,4-8,12-13,15H,1,3,9-11,14H2,(H,25,31).

What are the key properties of 1-(6-fluoro-1,3-benzothiazol-2-yl)-N-[2-[3-(furan-2-yl)-6-oxopyridazin-1-yl]ethyl]piperidine-3-carboxamide?

1-(6-fluoro-1,3-benzothiazol-2-yl)-N-[2-[3-(furan-2-yl)-6-oxopyridazin-1-yl]ethyl]piperidine-3-carboxamide has a molecular weight of 467.53 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-fluoro-1,3-benzothiazol-2-yl)-N-[2-[3-(furan-2-yl)-6-oxopyridazin-1-yl]ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 90610330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).