N-[(1R,2R)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2,5-dimethoxybenzamide

C21H22FN3O3S — CID 122438688

About N-[(1R,2R)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2,5-dimethoxybenzamide

N-[(1R,2R)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2,5-dimethoxybenzamide (PubChem CID 122438688) has the molecular formula C21H22FN3O3S and a molecular weight of 415.49 g/mol. Its IUPAC name is N-[(1R,2R)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2,5-dimethoxybenzamide.

Molecular Properties

• Compound Name: N-[(1R,2R)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2,5-dimethoxybenzamide
• PubChem CID: 122438688
• Molecular Formula: C21H22FN3O3S
• Molecular Weight: 415.49 g/mol
• Exact Mass: 415.14
• IUPAC Name: N-[(1R,2R)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2,5-dimethoxybenzamide
• SMILES: COc1ccc(OC)c(C(=O)N[C@@H]2CCC[C@H]2Nc2nc3ccc(F)cc3s2)c1
• InChI: InChI=1S/C21H22FN3O3S/c1-27-13-7-9-18(28-2)14(11-13)20(26)23-15-4-3-5-16(15)24-21-25-17-8-6-12(22)10-19(17)29-21/h6-11,15-16H,3-5H2,1-2H3,(H,23,26)(H,24,25)/t15-,16-/m1/s1
• InChIKey: SUXOJLAIDDIKGQ-HZPDHXFCSA-N
• XLogP: 4.22
• TPSA: 72.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.49
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2,5-dimethoxybenzamide?

The IUPAC name of N-[(1R,2R)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2,5-dimethoxybenzamide (CID 122438688) is N-[(1R,2R)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2,5-dimethoxybenzamide.

What is the SMILES notation for N-[(1R,2R)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2,5-dimethoxybenzamide?

The canonical SMILES for N-[(1R,2R)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2,5-dimethoxybenzamide is COc1ccc(OC)c(C(=O)N[C@@H]2CCC[C@H]2Nc2nc3ccc(F)cc3s2)c1.

What is the InChIKey of N-[(1R,2R)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2,5-dimethoxybenzamide?

The InChIKey is SUXOJLAIDDIKGQ-HZPDHXFCSA-N. The full InChI is InChI=1S/C21H22FN3O3S/c1-27-13-7-9-18(28-2)14(11-13)20(26)23-15-4-3-5-16(15)24-21-25-17-8-6-12(22)10-19(17)29-21/h6-11,15-16H,3-5H2,1-2H3,(H,23,26)(H,24,25)/t15-,16-/m1/s1.

What are the key properties of N-[(1R,2R)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2,5-dimethoxybenzamide?

N-[(1R,2R)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2,5-dimethoxybenzamide has a molecular weight of 415.49 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2R)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2,5-dimethoxybenzamide is sourced from PubChem (CID 122438688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).