N-(furan-2-ylmethyl)-2-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-sulfonamide

C20H23N3O5S2 — CID 53081005

About N-(furan-2-ylmethyl)-2-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-sulfonamide

N-(furan-2-ylmethyl)-2-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-sulfonamide (PubChem CID 53081005) has the molecular formula C20H23N3O5S2 and a molecular weight of 449.55 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

• Compound Name: N-(furan-2-ylmethyl)-2-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-sulfonamide
• PubChem CID: 53081005
• Molecular Formula: C20H23N3O5S2
• Molecular Weight: 449.55 g/mol
• Exact Mass: 449.11
• IUPAC Name: N-(furan-2-ylmethyl)-2-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-sulfonamide
• SMILES: O=C(CCn1c(=O)sc2cc(S(=O)(=O)NCc3ccco3)ccc21)N1CCCCC1
• InChI: InChI=1S/C20H23N3O5S2/c24-19(22-9-2-1-3-10-22)8-11-23-17-7-6-16(13-18(17)29-20(23)25)30(26,27)21-14-15-5-4-12-28-15/h4-7,12-13,21H,1-3,8-11,14H2
• InChIKey: OKLMJKLISRKWBV-UHFFFAOYSA-N
• XLogP: 2.54
• TPSA: 101.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.55
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-2-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-sulfonamide?

The IUPAC name of N-(furan-2-ylmethyl)-2-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-sulfonamide (CID 53081005) is N-(furan-2-ylmethyl)-2-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-sulfonamide.

What is the SMILES notation for N-(furan-2-ylmethyl)-2-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-sulfonamide?

The canonical SMILES for N-(furan-2-ylmethyl)-2-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-sulfonamide is O=C(CCn1c(=O)sc2cc(S(=O)(=O)NCc3ccco3)ccc21)N1CCCCC1.

What is the InChIKey of N-(furan-2-ylmethyl)-2-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-sulfonamide?

The InChIKey is OKLMJKLISRKWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5S2/c24-19(22-9-2-1-3-10-22)8-11-23-17-7-6-16(13-18(17)29-20(23)25)30(26,27)21-14-15-5-4-12-28-15/h4-7,12-13,21H,1-3,8-11,14H2.

What are the key properties of N-(furan-2-ylmethyl)-2-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-sulfonamide?

N-(furan-2-ylmethyl)-2-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-sulfonamide has a molecular weight of 449.55 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(furan-2-ylmethyl)-2-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 53081005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).