3-fluoro-N-[(1R,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-methoxybenzamide

C20H19F2N3O2S — CID 122438742

About 3-fluoro-N-[(1R,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-methoxybenzamide

3-fluoro-N-[(1R,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-methoxybenzamide (PubChem CID 122438742) has the molecular formula C20H19F2N3O2S and a molecular weight of 403.45 g/mol. Its IUPAC name is 3-fluoro-N-[(1R,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-methoxybenzamide.

Molecular Properties

• Compound Name: 3-fluoro-N-[(1R,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-methoxybenzamide
• PubChem CID: 122438742
• Molecular Formula: C20H19F2N3O2S
• Molecular Weight: 403.45 g/mol
• Exact Mass: 403.12
• IUPAC Name: 3-fluoro-N-[(1R,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-methoxybenzamide
• SMILES: COc1c(F)cccc1C(=O)N[C@@H]1CCC[C@@H]1Nc1nc2ccc(F)cc2s1
• InChI: InChI=1S/C20H19F2N3O2S/c1-27-18-12(4-2-5-13(18)22)19(26)23-14-6-3-7-15(14)24-20-25-16-9-8-11(21)10-17(16)28-20/h2,4-5,8-10,14-15H,3,6-7H2,1H3,(H,23,26)(H,24,25)/t14-,15+/m1/s1
• InChIKey: XMRZKHWGFKXHHQ-CABCVRRESA-N
• XLogP: 4.35
• TPSA: 63.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.45
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[(1R,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-methoxybenzamide?

The IUPAC name of 3-fluoro-N-[(1R,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-methoxybenzamide (CID 122438742) is 3-fluoro-N-[(1R,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-methoxybenzamide.

What is the SMILES notation for 3-fluoro-N-[(1R,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-methoxybenzamide?

The canonical SMILES for 3-fluoro-N-[(1R,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-methoxybenzamide is COc1c(F)cccc1C(=O)N[C@@H]1CCC[C@@H]1Nc1nc2ccc(F)cc2s1.

What is the InChIKey of 3-fluoro-N-[(1R,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-methoxybenzamide?

The InChIKey is XMRZKHWGFKXHHQ-CABCVRRESA-N. The full InChI is InChI=1S/C20H19F2N3O2S/c1-27-18-12(4-2-5-13(18)22)19(26)23-14-6-3-7-15(14)24-20-25-16-9-8-11(21)10-17(16)28-20/h2,4-5,8-10,14-15H,3,6-7H2,1H3,(H,23,26)(H,24,25)/t14-,15+/m1/s1.

What are the key properties of 3-fluoro-N-[(1R,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-methoxybenzamide?

3-fluoro-N-[(1R,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-methoxybenzamide has a molecular weight of 403.45 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-N-[(1R,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-methoxybenzamide is sourced from PubChem (CID 122438742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).