(2R)-2-bromo-N-[6-[(2-fluorophenyl)methoxy]-1,3-benzothiazol-2-yl]hexanamide

C20H20BrFN2O2S — CID 28662843

IUPAC(2R)-2-bromo-N-[6-[(2-fluorophenyl)methoxy]-1,3-benzothiazol-2-yl]hexanamide
SMILESCCCC[C@@H](Br)C(=O)Nc1nc2ccc(OCc3ccccc3F)cc2s1
InChIInChI=1S/C20H20BrFN2O2S/c1-2-3-7-15(21)19(25)24-20-23-17-10-9-14(11-18(17)27-20)26-12-13-6-4-5-8-16(13)22/h4-6,8-11,15H,2-3,7,12H2,1H3,(H,23,24,25)/t15-/m1/s1
InChIKeyATZZPWPRBGJCKK-OAHLLOKOSA-N
MW451.36 g/mol
LogP5.91
Rot. Bonds8

About (2R)-2-bromo-N-[6-[(2-fluorophenyl)methoxy]-1,3-benzothiazol-2-yl]hexanamide

(2R)-2-bromo-N-[6-[(2-fluorophenyl)methoxy]-1,3-benzothiazol-2-yl]hexanamide (PubChem CID 28662843) has the molecular formula C20H20BrFN2O2S and a molecular weight of 451.36 g/mol. Its IUPAC name is (2R)-2-bromo-N-[6-[(2-fluorophenyl)methoxy]-1,3-benzothiazol-2-yl]hexanamide.

Molecular Properties

Compound Name(2R)-2-bromo-N-[6-[(2-fluorophenyl)methoxy]-1,3-benzothiazol-2-yl]hexanamide
PubChem CID28662843
Molecular FormulaC20H20BrFN2O2S
Molecular Weight451.36 g/mol
Exact Mass450.04
IUPAC Name(2R)-2-bromo-N-[6-[(2-fluorophenyl)methoxy]-1,3-benzothiazol-2-yl]hexanamide
SMILESCCCC[C@@H](Br)C(=O)Nc1nc2ccc(OCc3ccccc3F)cc2s1
InChIInChI=1S/C20H20BrFN2O2S/c1-2-3-7-15(21)19(25)24-20-23-17-10-9-14(11-18(17)27-20)26-12-13-6-4-5-8-16(13)22/h4-6,8-11,15H,2-3,7,12H2,1H3,(H,23,24,25)/t15-/m1/s1
InChIKeyATZZPWPRBGJCKK-OAHLLOKOSA-N
XLogP5.91
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.36
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-bromo-N-(6-phenylmethoxy-1,3-benzothiazol-2-yl)hexanamide
CID 28662840
(2R)-2-bromo-N-(6-phenylmethoxy-1,3-benzothiazol-2-yl)hexanamide
CID 28662837
2-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)pentanamide
CID 17244734
(2S)-2-bromo-N-[6-[(4-fluorophenyl)methoxy]-1,3-benzothiazol-2-yl]butanamide
CID 28662332
ethyl 2-(2-bromohexanoylamino)-1,3-benzothiazole-6-carboxylate
CID 17244792
(2R)-2-bromo-N-(6-fluoro-1,3-benzothiazol-2-yl)pentanamide
CID 28662479
[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 8661243
2-ethyl-N-(6-methoxy-1,3-benzothiazol-2-yl)hexanamide
CID 4036340
2-bromo-N-[6-(dimethylamino)-1,3-benzothiazol-2-yl]pentanamide
CID 17244746
N-(6-butoxy-1,3-benzothiazol-2-yl)-2-(4-phenylphenoxy)propanamide
CID 19219498
N-(6-butoxy-1,3-benzothiazol-2-yl)-3-fluorobenzamide
CID 19220346
2-(2-bromophenoxy)-N-(6-butoxy-1,3-benzothiazol-2-yl)acetamide
CID 19218244

Frequently Asked Questions

What is the IUPAC name of (2R)-2-bromo-N-[6-[(2-fluorophenyl)methoxy]-1,3-benzothiazol-2-yl]hexanamide?
The IUPAC name of (2R)-2-bromo-N-[6-[(2-fluorophenyl)methoxy]-1,3-benzothiazol-2-yl]hexanamide (CID 28662843) is (2R)-2-bromo-N-[6-[(2-fluorophenyl)methoxy]-1,3-benzothiazol-2-yl]hexanamide.
What is the SMILES notation for (2R)-2-bromo-N-[6-[(2-fluorophenyl)methoxy]-1,3-benzothiazol-2-yl]hexanamide?
The canonical SMILES for (2R)-2-bromo-N-[6-[(2-fluorophenyl)methoxy]-1,3-benzothiazol-2-yl]hexanamide is CCCC[C@@H](Br)C(=O)Nc1nc2ccc(OCc3ccccc3F)cc2s1.
What is the InChIKey of (2R)-2-bromo-N-[6-[(2-fluorophenyl)methoxy]-1,3-benzothiazol-2-yl]hexanamide?
The InChIKey is ATZZPWPRBGJCKK-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H20BrFN2O2S/c1-2-3-7-15(21)19(25)24-20-23-17-10-9-14(11-18(17)27-20)26-12-13-6-4-5-8-16(13)22/h4-6,8-11,15H,2-3,7,12H2,1H3,(H,23,24,25)/t15-/m1/s1.
What are the key properties of (2R)-2-bromo-N-[6-[(2-fluorophenyl)methoxy]-1,3-benzothiazol-2-yl]hexanamide?
(2R)-2-bromo-N-[6-[(2-fluorophenyl)methoxy]-1,3-benzothiazol-2-yl]hexanamide has a molecular weight of 451.36 g/mol, XLogP of 5.91, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-bromo-N-[6-[(2-fluorophenyl)methoxy]-1,3-benzothiazol-2-yl]hexanamide is sourced from PubChem (CID 28662843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).