2-[3-(1,3-benzothiazol-2-yl)anilino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone

C27H27N3O3S2 — CID 110829484

About 2-[3-(1,3-benzothiazol-2-yl)anilino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone

2-[3-(1,3-benzothiazol-2-yl)anilino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone (PubChem CID 110829484) has the molecular formula C27H27N3O3S2 and a molecular weight of 505.67 g/mol. Its IUPAC name is 2-[3-(1,3-benzothiazol-2-yl)anilino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone.

Molecular Properties

• Compound Name: 2-[3-(1,3-benzothiazol-2-yl)anilino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone
• PubChem CID: 110829484
• Molecular Formula: C27H27N3O3S2
• Molecular Weight: 505.67 g/mol
• Exact Mass: 505.15
• IUPAC Name: 2-[3-(1,3-benzothiazol-2-yl)anilino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone
• SMILES: CC1CCCN(S(=O)(=O)c2cccc(C(=O)CNc3cccc(-c4nc5ccccc5s4)c3)c2)C1
• InChI: InChI=1S/C27H27N3O3S2/c1-19-7-6-14-30(18-19)35(32,33)23-11-5-8-20(16-23)25(31)17-28-22-10-4-9-21(15-22)27-29-24-12-2-3-13-26(24)34-27/h2-5,8-13,15-16,19,28H,6-7,14,17-18H2,1H3
• InChIKey: YVQOBGLUROMFDS-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 79.37 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	505.67
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)anilino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone?

The IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)anilino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone (CID 110829484) is 2-[3-(1,3-benzothiazol-2-yl)anilino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone.

What is the SMILES notation for 2-[3-(1,3-benzothiazol-2-yl)anilino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone?

The canonical SMILES for 2-[3-(1,3-benzothiazol-2-yl)anilino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone is CC1CCCN(S(=O)(=O)c2cccc(C(=O)CNc3cccc(-c4nc5ccccc5s4)c3)c2)C1.

What is the InChIKey of 2-[3-(1,3-benzothiazol-2-yl)anilino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone?

The InChIKey is YVQOBGLUROMFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3S2/c1-19-7-6-14-30(18-19)35(32,33)23-11-5-8-20(16-23)25(31)17-28-22-10-4-9-21(15-22)27-29-24-12-2-3-13-26(24)34-27/h2-5,8-13,15-16,19,28H,6-7,14,17-18H2,1H3.

What are the key properties of 2-[3-(1,3-benzothiazol-2-yl)anilino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone?

2-[3-(1,3-benzothiazol-2-yl)anilino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone has a molecular weight of 505.67 g/mol, XLogP of 5.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(1,3-benzothiazol-2-yl)anilino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone is sourced from PubChem (CID 110829484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).