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

C21H22FN3O2S — CID 122438820

IUPAC2-ethoxy-N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]benzamide
SMILESCCOc1ccccc1C(=O)N[C@H]1CCC[C@@H]1Nc1nc2ccc(F)cc2s1
InChIInChI=1S/C21H22FN3O2S/c1-2-27-18-9-4-3-6-14(18)20(26)23-15-7-5-8-16(15)24-21-25-17-11-10-13(22)12-19(17)28-21/h3-4,6,9-12,15-16H,2,5,7-8H2,1H3,(H,23,26)(H,24,25)/t15-,16-/m0/s1
InChIKeyPANQUNPQBDJWKU-HOTGVXAUSA-N
MW399.49 g/mol
LogP4.60
Rot. Bonds6

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

2-ethoxy-N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]benzamide (PubChem CID 122438820) has the molecular formula C21H22FN3O2S and a molecular weight of 399.49 g/mol. Its IUPAC name is 2-ethoxy-N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]benzamide.

Molecular Properties

Compound Name2-ethoxy-N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]benzamide
PubChem CID122438820
Molecular FormulaC21H22FN3O2S
Molecular Weight399.49 g/mol
Exact Mass399.14
IUPAC Name2-ethoxy-N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]benzamide
SMILESCCOc1ccccc1C(=O)N[C@H]1CCC[C@@H]1Nc1nc2ccc(F)cc2s1
InChIInChI=1S/C21H22FN3O2S/c1-2-27-18-9-4-3-6-14(18)20(26)23-15-7-5-8-16(15)24-21-25-17-11-10-13(22)12-19(17)28-21/h3-4,6,9-12,15-16H,2,5,7-8H2,1H3,(H,23,26)(H,24,25)/t15-,16-/m0/s1
InChIKeyPANQUNPQBDJWKU-HOTGVXAUSA-N
XLogP4.60
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]benzamide?
The IUPAC name of 2-ethoxy-N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]benzamide (CID 122438820) is 2-ethoxy-N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]benzamide.
What is the SMILES notation for 2-ethoxy-N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]benzamide?
The canonical SMILES for 2-ethoxy-N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]benzamide is CCOc1ccccc1C(=O)N[C@H]1CCC[C@@H]1Nc1nc2ccc(F)cc2s1.
What is the InChIKey of 2-ethoxy-N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]benzamide?
The InChIKey is PANQUNPQBDJWKU-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H22FN3O2S/c1-2-27-18-9-4-3-6-14(18)20(26)23-15-7-5-8-16(15)24-21-25-17-11-10-13(22)12-19(17)28-21/h3-4,6,9-12,15-16H,2,5,7-8H2,1H3,(H,23,26)(H,24,25)/t15-,16-/m0/s1.
What are the key properties of 2-ethoxy-N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]benzamide?
2-ethoxy-N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]benzamide has a molecular weight of 399.49 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]benzamide is sourced from PubChem (CID 122438820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).