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

C21H19FN6OS — CID 122438792

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

N-[(1S,2R)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-(1,2,4-triazol-1-yl)benzamide (PubChem CID 122438792) has the molecular formula C21H19FN6OS and a molecular weight of 422.49 g/mol. Its IUPAC name is N-[(1S,2R)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-(1,2,4-triazol-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[(1S,2R)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-(1,2,4-triazol-1-yl)benzamide
• PubChem CID: 122438792
• Molecular Formula: C21H19FN6OS
• Molecular Weight: 422.49 g/mol
• Exact Mass: 422.13
• IUPAC Name: N-[(1S,2R)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-(1,2,4-triazol-1-yl)benzamide
• SMILES: O=C(N[C@H]1CCC[C@H]1Nc1nc2ccc(F)cc2s1)c1ccccc1-n1cncn1
• InChI: InChI=1S/C21H19FN6OS/c22-13-8-9-17-19(10-13)30-21(27-17)26-16-6-3-5-15(16)25-20(29)14-4-1-2-7-18(14)28-12-23-11-24-28/h1-2,4,7-12,15-16H,3,5-6H2,(H,25,29)(H,26,27)/t15-,16+/m0/s1
• InChIKey: CSIRSWKPXVPQNO-JKSUJKDBSA-N
• XLogP: 3.78
• TPSA: 84.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.49
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[(1S,2R)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-(1,2,4-triazol-1-yl)benzamide (CID 122438792) is N-[(1S,2R)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-(1,2,4-triazol-1-yl)benzamide.

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

The canonical SMILES for N-[(1S,2R)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-(1,2,4-triazol-1-yl)benzamide is O=C(N[C@H]1CCC[C@H]1Nc1nc2ccc(F)cc2s1)c1ccccc1-n1cncn1.

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

The InChIKey is CSIRSWKPXVPQNO-JKSUJKDBSA-N. The full InChI is InChI=1S/C21H19FN6OS/c22-13-8-9-17-19(10-13)30-21(27-17)26-16-6-3-5-15(16)25-20(29)14-4-1-2-7-18(14)28-12-23-11-24-28/h1-2,4,7-12,15-16H,3,5-6H2,(H,25,29)(H,26,27)/t15-,16+/m0/s1.

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

N-[(1S,2R)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-(1,2,4-triazol-1-yl)benzamide has a molecular weight of 422.49 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,2R)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-(1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 122438792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).