2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone

C21H22FN3O3S2 — CID 110829414

About 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone

2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone (PubChem CID 110829414) has the molecular formula C21H22FN3O3S2 and a molecular weight of 447.56 g/mol. Its IUPAC name is 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone.

Molecular Properties

• Compound Name: 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone
• PubChem CID: 110829414
• Molecular Formula: C21H22FN3O3S2
• Molecular Weight: 447.56 g/mol
• Exact Mass: 447.11
• IUPAC Name: 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone
• SMILES: CC1CCCN(S(=O)(=O)c2cccc(C(=O)CNc3nc4ccc(F)cc4s3)c2)C1
• InChI: InChI=1S/C21H22FN3O3S2/c1-14-4-3-9-25(13-14)30(27,28)17-6-2-5-15(10-17)19(26)12-23-21-24-18-8-7-16(22)11-20(18)29-21/h2,5-8,10-11,14H,3-4,9,12-13H2,1H3,(H,23,24)
• InChIKey: QYDFGWUKNFMGGB-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 79.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.56
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone?

The IUPAC name of 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone (CID 110829414) is 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone.

What is the SMILES notation for 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone?

The canonical SMILES for 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone is CC1CCCN(S(=O)(=O)c2cccc(C(=O)CNc3nc4ccc(F)cc4s3)c2)C1.

What is the InChIKey of 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone?

The InChIKey is QYDFGWUKNFMGGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O3S2/c1-14-4-3-9-25(13-14)30(27,28)17-6-2-5-15(10-17)19(26)12-23-21-24-18-8-7-16(22)11-20(18)29-21/h2,5-8,10-11,14H,3-4,9,12-13H2,1H3,(H,23,24).

What are the key properties of 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone?

2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone has a molecular weight of 447.56 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone is sourced from PubChem (CID 110829414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).