N-[(1S,2R)-4,4-difluoro-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-(triazol-2-yl)benzamide

C21H17F3N6OS — CID 131709623

About N-[(1S,2R)-4,4-difluoro-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-(triazol-2-yl)benzamide

N-[(1S,2R)-4,4-difluoro-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-(triazol-2-yl)benzamide (PubChem CID 131709623) has the molecular formula C21H17F3N6OS and a molecular weight of 458.47 g/mol. Its IUPAC name is N-[(1S,2R)-4,4-difluoro-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-(triazol-2-yl)benzamide.

Molecular Properties

• Compound Name: N-[(1S,2R)-4,4-difluoro-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-(triazol-2-yl)benzamide
• PubChem CID: 131709623
• Molecular Formula: C21H17F3N6OS
• Molecular Weight: 458.47 g/mol
• Exact Mass: 458.11
• IUPAC Name: N-[(1S,2R)-4,4-difluoro-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-(triazol-2-yl)benzamide
• SMILES: O=C(N[C@H]1CC(F)(F)C[C@H]1Nc1nc2ccc(F)cc2s1)c1ccccc1-n1nccn1
• InChI: InChI=1S/C21H17F3N6OS/c22-12-5-6-14-18(9-12)32-20(28-14)29-16-11-21(23,24)10-15(16)27-19(31)13-3-1-2-4-17(13)30-25-7-8-26-30/h1-9,15-16H,10-11H2,(H,27,31)(H,28,29)/t15-,16+/m0/s1
• InChIKey: QTDPFBMGEYUINW-JKSUJKDBSA-N
• XLogP: 4.02
• TPSA: 84.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.47
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-4,4-difluoro-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-(triazol-2-yl)benzamide?

The IUPAC name of N-[(1S,2R)-4,4-difluoro-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-(triazol-2-yl)benzamide (CID 131709623) is N-[(1S,2R)-4,4-difluoro-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-(triazol-2-yl)benzamide.

What is the SMILES notation for N-[(1S,2R)-4,4-difluoro-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-(triazol-2-yl)benzamide?

The canonical SMILES for N-[(1S,2R)-4,4-difluoro-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-(triazol-2-yl)benzamide is O=C(N[C@H]1CC(F)(F)C[C@H]1Nc1nc2ccc(F)cc2s1)c1ccccc1-n1nccn1.

What is the InChIKey of N-[(1S,2R)-4,4-difluoro-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-(triazol-2-yl)benzamide?

The InChIKey is QTDPFBMGEYUINW-JKSUJKDBSA-N. The full InChI is InChI=1S/C21H17F3N6OS/c22-12-5-6-14-18(9-12)32-20(28-14)29-16-11-21(23,24)10-15(16)27-19(31)13-3-1-2-4-17(13)30-25-7-8-26-30/h1-9,15-16H,10-11H2,(H,27,31)(H,28,29)/t15-,16+/m0/s1.

What are the key properties of N-[(1S,2R)-4,4-difluoro-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-(triazol-2-yl)benzamide?

N-[(1S,2R)-4,4-difluoro-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-(triazol-2-yl)benzamide has a molecular weight of 458.47 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,2R)-4,4-difluoro-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-(triazol-2-yl)benzamide is sourced from PubChem (CID 131709623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).