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

C21H22FN3O2S — CID 122438631

IUPACN-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-methoxy-5-methylbenzamide
SMILESCOc1ccc(C)cc1C(=O)N[C@H]1CCC[C@@H]1Nc1nc2ccc(F)cc2s1
InChIInChI=1S/C21H22FN3O2S/c1-12-6-9-18(27-2)14(10-12)20(26)23-15-4-3-5-16(15)24-21-25-17-8-7-13(22)11-19(17)28-21/h6-11,15-16H,3-5H2,1-2H3,(H,23,26)(H,24,25)/t15-,16-/m0/s1
InChIKeyVXEBXAHUVHAEKO-HOTGVXAUSA-N
MW399.49 g/mol
LogP4.52
Rot. Bonds5

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

N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-methoxy-5-methylbenzamide (PubChem CID 122438631) has the molecular formula C21H22FN3O2S and a molecular weight of 399.49 g/mol. Its IUPAC name is N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-methoxy-5-methylbenzamide.

Molecular Properties

Compound NameN-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-methoxy-5-methylbenzamide
PubChem CID122438631
Molecular FormulaC21H22FN3O2S
Molecular Weight399.49 g/mol
Exact Mass399.14
IUPAC NameN-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-methoxy-5-methylbenzamide
SMILESCOc1ccc(C)cc1C(=O)N[C@H]1CCC[C@@H]1Nc1nc2ccc(F)cc2s1
InChIInChI=1S/C21H22FN3O2S/c1-12-6-9-18(27-2)14(10-12)20(26)23-15-4-3-5-16(15)24-21-25-17-8-7-13(22)11-19(17)28-21/h6-11,15-16H,3-5H2,1-2H3,(H,23,26)(H,24,25)/t15-,16-/m0/s1
InChIKeyVXEBXAHUVHAEKO-HOTGVXAUSA-N
XLogP4.52
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-methoxy-5-methylbenzamide?
The IUPAC name of N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-methoxy-5-methylbenzamide (CID 122438631) is N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-methoxy-5-methylbenzamide.
What is the SMILES notation for N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-methoxy-5-methylbenzamide?
The canonical SMILES for N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-methoxy-5-methylbenzamide is COc1ccc(C)cc1C(=O)N[C@H]1CCC[C@@H]1Nc1nc2ccc(F)cc2s1.
What is the InChIKey of N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-methoxy-5-methylbenzamide?
The InChIKey is VXEBXAHUVHAEKO-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H22FN3O2S/c1-12-6-9-18(27-2)14(10-12)20(26)23-15-4-3-5-16(15)24-21-25-17-8-7-13(22)11-19(17)28-21/h6-11,15-16H,3-5H2,1-2H3,(H,23,26)(H,24,25)/t15-,16-/m0/s1.
What are the key properties of N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-methoxy-5-methylbenzamide?
N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-methoxy-5-methylbenzamide has a molecular weight of 399.49 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-methoxy-5-methylbenzamide is sourced from PubChem (CID 122438631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).