5-fluoro-N-[(1R,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-N-methyl-2-(triazol-2-yl)benzamide

C22H20F2N6OS — CID 122438682

About 5-fluoro-N-[(1R,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-N-methyl-2-(triazol-2-yl)benzamide

5-fluoro-N-[(1R,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-N-methyl-2-(triazol-2-yl)benzamide (PubChem CID 122438682) has the molecular formula C22H20F2N6OS and a molecular weight of 454.51 g/mol. Its IUPAC name is 5-fluoro-N-[(1R,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-N-methyl-2-(triazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 5-fluoro-N-[(1R,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-N-methyl-2-(triazol-2-yl)benzamide
• PubChem CID: 122438682
• Molecular Formula: C22H20F2N6OS
• Molecular Weight: 454.51 g/mol
• Exact Mass: 454.14
• IUPAC Name: 5-fluoro-N-[(1R,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-N-methyl-2-(triazol-2-yl)benzamide
• SMILES: CN(C(=O)c1cc(F)ccc1-n1nccn1)[C@@H]1CCC[C@@H]1Nc1nc2ccc(F)cc2s1
• InChI: InChI=1S/C22H20F2N6OS/c1-29(21(31)15-11-13(23)6-8-18(15)30-25-9-10-26-30)19-4-2-3-16(19)27-22-28-17-7-5-14(24)12-20(17)32-22/h5-12,16,19H,2-4H2,1H3,(H,27,28)/t16-,19+/m0/s1
• InChIKey: AWDZNHIULYTTNC-QFBILLFUSA-N
• XLogP: 4.26
• TPSA: 75.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.51
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-fluoro-N-[(1R,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-N-methyl-2-(triazol-2-yl)benzamide (CID 122438682) is 5-fluoro-N-[(1R,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-N-methyl-2-(triazol-2-yl)benzamide.

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

The canonical SMILES for 5-fluoro-N-[(1R,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-N-methyl-2-(triazol-2-yl)benzamide is CN(C(=O)c1cc(F)ccc1-n1nccn1)[C@@H]1CCC[C@@H]1Nc1nc2ccc(F)cc2s1.

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

The InChIKey is AWDZNHIULYTTNC-QFBILLFUSA-N. The full InChI is InChI=1S/C22H20F2N6OS/c1-29(21(31)15-11-13(23)6-8-18(15)30-25-9-10-26-30)19-4-2-3-16(19)27-22-28-17-7-5-14(24)12-20(17)32-22/h5-12,16,19H,2-4H2,1H3,(H,27,28)/t16-,19+/m0/s1.

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

5-fluoro-N-[(1R,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-N-methyl-2-(triazol-2-yl)benzamide has a molecular weight of 454.51 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-N-[(1R,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-N-methyl-2-(triazol-2-yl)benzamide is sourced from PubChem (CID 122438682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).