N-[(1R,2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-4-fluorocyclopentyl]-2,6-dimethoxybenzamide

C21H21ClFN3O3S — CID 122438683

IUPACN-[(1R,2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-4-fluorocyclopentyl]-2,6-dimethoxybenzamide
SMILESCOc1cccc(OC)c1C(=O)N[C@@H]1CC(F)C[C@@H]1Nc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C21H21ClFN3O3S/c1-28-16-4-3-5-17(29-2)19(16)20(27)24-14-9-12(23)10-15(14)26-21-25-13-7-6-11(22)8-18(13)30-21/h3-8,12,14-15H,9-10H2,1-2H3,(H,24,27)(H,25,26)/t12?,14-,15+/m1/s1
InChIKeyAUWUTXUWNNCEMB-UCWKZMIHSA-N
MW449.94 g/mol
LogP4.68
Rot. Bonds6

About N-[(1R,2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-4-fluorocyclopentyl]-2,6-dimethoxybenzamide

N-[(1R,2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-4-fluorocyclopentyl]-2,6-dimethoxybenzamide (PubChem CID 122438683) has the molecular formula C21H21ClFN3O3S and a molecular weight of 449.94 g/mol. Its IUPAC name is N-[(1R,2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-4-fluorocyclopentyl]-2,6-dimethoxybenzamide.

Molecular Properties

Compound NameN-[(1R,2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-4-fluorocyclopentyl]-2,6-dimethoxybenzamide
PubChem CID122438683
Molecular FormulaC21H21ClFN3O3S
Molecular Weight449.94 g/mol
Exact Mass449.10
IUPAC NameN-[(1R,2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-4-fluorocyclopentyl]-2,6-dimethoxybenzamide
SMILESCOc1cccc(OC)c1C(=O)N[C@@H]1CC(F)C[C@@H]1Nc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C21H21ClFN3O3S/c1-28-16-4-3-5-17(29-2)19(16)20(27)24-14-9-12(23)10-15(14)26-21-25-13-7-6-11(22)8-18(13)30-21/h3-8,12,14-15H,9-10H2,1-2H3,(H,24,27)(H,25,26)/t12?,14-,15+/m1/s1
InChIKeyAUWUTXUWNNCEMB-UCWKZMIHSA-N
XLogP4.68
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.94
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-4-fluorocyclopentyl]-2,6-dimethoxybenzamide?
The IUPAC name of N-[(1R,2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-4-fluorocyclopentyl]-2,6-dimethoxybenzamide (CID 122438683) is N-[(1R,2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-4-fluorocyclopentyl]-2,6-dimethoxybenzamide.
What is the SMILES notation for N-[(1R,2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-4-fluorocyclopentyl]-2,6-dimethoxybenzamide?
The canonical SMILES for N-[(1R,2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-4-fluorocyclopentyl]-2,6-dimethoxybenzamide is COc1cccc(OC)c1C(=O)N[C@@H]1CC(F)C[C@@H]1Nc1nc2ccc(Cl)cc2s1.
What is the InChIKey of N-[(1R,2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-4-fluorocyclopentyl]-2,6-dimethoxybenzamide?
The InChIKey is AUWUTXUWNNCEMB-UCWKZMIHSA-N. The full InChI is InChI=1S/C21H21ClFN3O3S/c1-28-16-4-3-5-17(29-2)19(16)20(27)24-14-9-12(23)10-15(14)26-21-25-13-7-6-11(22)8-18(13)30-21/h3-8,12,14-15H,9-10H2,1-2H3,(H,24,27)(H,25,26)/t12?,14-,15+/m1/s1.
What are the key properties of N-[(1R,2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-4-fluorocyclopentyl]-2,6-dimethoxybenzamide?
N-[(1R,2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-4-fluorocyclopentyl]-2,6-dimethoxybenzamide has a molecular weight of 449.94 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-4-fluorocyclopentyl]-2,6-dimethoxybenzamide is sourced from PubChem (CID 122438683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).