3-benzyl-2-oxo-N-[(1R)-1-(4-piperidin-1-ylphenyl)ethyl]-1,3-benzothiazole-6-sulfonamide

C27H29N3O3S2 — CID 100743213

About 3-benzyl-2-oxo-N-[(1R)-1-(4-piperidin-1-ylphenyl)ethyl]-1,3-benzothiazole-6-sulfonamide

3-benzyl-2-oxo-N-[(1R)-1-(4-piperidin-1-ylphenyl)ethyl]-1,3-benzothiazole-6-sulfonamide (PubChem CID 100743213) has the molecular formula C27H29N3O3S2 and a molecular weight of 507.68 g/mol. Its IUPAC name is 3-benzyl-2-oxo-N-[(1R)-1-(4-piperidin-1-ylphenyl)ethyl]-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

• Compound Name: 3-benzyl-2-oxo-N-[(1R)-1-(4-piperidin-1-ylphenyl)ethyl]-1,3-benzothiazole-6-sulfonamide
• PubChem CID: 100743213
• Molecular Formula: C27H29N3O3S2
• Molecular Weight: 507.68 g/mol
• Exact Mass: 507.17
• IUPAC Name: 3-benzyl-2-oxo-N-[(1R)-1-(4-piperidin-1-ylphenyl)ethyl]-1,3-benzothiazole-6-sulfonamide
• SMILES: C[C@@H](NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1)c1ccc(N2CCCCC2)cc1
• InChI: InChI=1S/C27H29N3O3S2/c1-20(22-10-12-23(13-11-22)29-16-6-3-7-17-29)28-35(32,33)24-14-15-25-26(18-24)34-27(31)30(25)19-21-8-4-2-5-9-21/h2,4-5,8-15,18,20,28H,3,6-7,16-17,19H2,1H3/t20-/m1/s1
• InChIKey: CJSPRRDZMYGHAR-HXUWFJFHSA-N
• XLogP: 5.14
• TPSA: 71.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.68
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-oxo-N-[(1R)-1-(4-piperidin-1-ylphenyl)ethyl]-1,3-benzothiazole-6-sulfonamide?

The IUPAC name of 3-benzyl-2-oxo-N-[(1R)-1-(4-piperidin-1-ylphenyl)ethyl]-1,3-benzothiazole-6-sulfonamide (CID 100743213) is 3-benzyl-2-oxo-N-[(1R)-1-(4-piperidin-1-ylphenyl)ethyl]-1,3-benzothiazole-6-sulfonamide.

What is the SMILES notation for 3-benzyl-2-oxo-N-[(1R)-1-(4-piperidin-1-ylphenyl)ethyl]-1,3-benzothiazole-6-sulfonamide?

The canonical SMILES for 3-benzyl-2-oxo-N-[(1R)-1-(4-piperidin-1-ylphenyl)ethyl]-1,3-benzothiazole-6-sulfonamide is C[C@@H](NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1)c1ccc(N2CCCCC2)cc1.

What is the InChIKey of 3-benzyl-2-oxo-N-[(1R)-1-(4-piperidin-1-ylphenyl)ethyl]-1,3-benzothiazole-6-sulfonamide?

The InChIKey is CJSPRRDZMYGHAR-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H29N3O3S2/c1-20(22-10-12-23(13-11-22)29-16-6-3-7-17-29)28-35(32,33)24-14-15-25-26(18-24)34-27(31)30(25)19-21-8-4-2-5-9-21/h2,4-5,8-15,18,20,28H,3,6-7,16-17,19H2,1H3/t20-/m1/s1.

What are the key properties of 3-benzyl-2-oxo-N-[(1R)-1-(4-piperidin-1-ylphenyl)ethyl]-1,3-benzothiazole-6-sulfonamide?

3-benzyl-2-oxo-N-[(1R)-1-(4-piperidin-1-ylphenyl)ethyl]-1,3-benzothiazole-6-sulfonamide has a molecular weight of 507.68 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-2-oxo-N-[(1R)-1-(4-piperidin-1-ylphenyl)ethyl]-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 100743213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).