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

C21H18F2N6OS — CID 122438665

IUPAC5-fluoro-N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-(triazol-2-yl)benzamide
SMILESO=C(N[C@H]1CCC[C@@H]1Nc1nc2ccc(F)cc2s1)c1cc(F)ccc1-n1nccn1
InChIInChI=1S/C21H18F2N6OS/c22-12-5-7-18(29-24-8-9-25-29)14(10-12)20(30)26-15-2-1-3-16(15)27-21-28-17-6-4-13(23)11-19(17)31-21/h4-11,15-16H,1-3H2,(H,26,30)(H,27,28)/t15-,16-/m0/s1
InChIKeyWLEKLMFGOMPGEX-HOTGVXAUSA-N
MW440.48 g/mol
LogP3.92
Rot. Bonds5

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

5-fluoro-N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-(triazol-2-yl)benzamide (PubChem CID 122438665) has the molecular formula C21H18F2N6OS and a molecular weight of 440.48 g/mol. Its IUPAC name is 5-fluoro-N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-(triazol-2-yl)benzamide.

Molecular Properties

Compound Name5-fluoro-N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-(triazol-2-yl)benzamide
PubChem CID122438665
Molecular FormulaC21H18F2N6OS
Molecular Weight440.48 g/mol
Exact Mass440.12
IUPAC Name5-fluoro-N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-(triazol-2-yl)benzamide
SMILESO=C(N[C@H]1CCC[C@@H]1Nc1nc2ccc(F)cc2s1)c1cc(F)ccc1-n1nccn1
InChIInChI=1S/C21H18F2N6OS/c22-12-5-7-18(29-24-8-9-25-29)14(10-12)20(30)26-15-2-1-3-16(15)27-21-28-17-6-4-13(23)11-19(17)31-21/h4-11,15-16H,1-3H2,(H,26,30)(H,27,28)/t15-,16-/m0/s1
InChIKeyWLEKLMFGOMPGEX-HOTGVXAUSA-N
XLogP3.92
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-(triazol-2-yl)benzamide?
The IUPAC name of 5-fluoro-N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-(triazol-2-yl)benzamide (CID 122438665) is 5-fluoro-N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-(triazol-2-yl)benzamide.
What is the SMILES notation for 5-fluoro-N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-(triazol-2-yl)benzamide?
The canonical SMILES for 5-fluoro-N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-(triazol-2-yl)benzamide is O=C(N[C@H]1CCC[C@@H]1Nc1nc2ccc(F)cc2s1)c1cc(F)ccc1-n1nccn1.
What is the InChIKey of 5-fluoro-N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-(triazol-2-yl)benzamide?
The InChIKey is WLEKLMFGOMPGEX-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H18F2N6OS/c22-12-5-7-18(29-24-8-9-25-29)14(10-12)20(30)26-15-2-1-3-16(15)27-21-28-17-6-4-13(23)11-19(17)31-21/h4-11,15-16H,1-3H2,(H,26,30)(H,27,28)/t15-,16-/m0/s1.
What are the key properties of 5-fluoro-N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-(triazol-2-yl)benzamide?
5-fluoro-N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-(triazol-2-yl)benzamide has a molecular weight of 440.48 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-(triazol-2-yl)benzamide is sourced from PubChem (CID 122438665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).