(2S)-2-bromo-N-(6-phenylmethoxy-1,3-benzothiazol-2-yl)hexanamide

C20H21BrN2O2S — CID 28662840

IUPAC(2S)-2-bromo-N-(6-phenylmethoxy-1,3-benzothiazol-2-yl)hexanamide
SMILESCCCC[C@H](Br)C(=O)Nc1nc2ccc(OCc3ccccc3)cc2s1
InChIInChI=1S/C20H21BrN2O2S/c1-2-3-9-16(21)19(24)23-20-22-17-11-10-15(12-18(17)26-20)25-13-14-7-5-4-6-8-14/h4-8,10-12,16H,2-3,9,13H2,1H3,(H,22,23,24)/t16-/m0/s1
InChIKeyURFHNVYUSCEAPY-INIZCTEOSA-N
MW433.37 g/mol
LogP5.77
Rot. Bonds8

About (2S)-2-bromo-N-(6-phenylmethoxy-1,3-benzothiazol-2-yl)hexanamide

(2S)-2-bromo-N-(6-phenylmethoxy-1,3-benzothiazol-2-yl)hexanamide (PubChem CID 28662840) has the molecular formula C20H21BrN2O2S and a molecular weight of 433.37 g/mol. Its IUPAC name is (2S)-2-bromo-N-(6-phenylmethoxy-1,3-benzothiazol-2-yl)hexanamide.

Molecular Properties

Compound Name(2S)-2-bromo-N-(6-phenylmethoxy-1,3-benzothiazol-2-yl)hexanamide
PubChem CID28662840
Molecular FormulaC20H21BrN2O2S
Molecular Weight433.37 g/mol
Exact Mass432.05
IUPAC Name(2S)-2-bromo-N-(6-phenylmethoxy-1,3-benzothiazol-2-yl)hexanamide
SMILESCCCC[C@H](Br)C(=O)Nc1nc2ccc(OCc3ccccc3)cc2s1
InChIInChI=1S/C20H21BrN2O2S/c1-2-3-9-16(21)19(24)23-20-22-17-11-10-15(12-18(17)26-20)25-13-14-7-5-4-6-8-14/h4-8,10-12,16H,2-3,9,13H2,1H3,(H,22,23,24)/t16-/m0/s1
InChIKeyURFHNVYUSCEAPY-INIZCTEOSA-N
XLogP5.77
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.37
LogP ≤ 55.77
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

(2R)-2-bromo-N-(6-phenylmethoxy-1,3-benzothiazol-2-yl)hexanamide
CID 28662837
(2R)-2-bromo-N-[6-[(2-fluorophenyl)methoxy]-1,3-benzothiazol-2-yl]hexanamide
CID 28662843
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
N-methyl-6-phenylmethoxy-1,3-benzothiazol-2-amine
CID 82549612
N-(6-butoxy-1,3-benzothiazol-2-yl)-2-(4-phenylphenoxy)propanamide
CID 19219498
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
(2R)-2-bromo-N-(6-fluoro-1,3-benzothiazol-2-yl)pentanamide
CID 28662479
(2R)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-phenylbutanamide
CID 845796
2-(2-bromophenoxy)-N-(6-butoxy-1,3-benzothiazol-2-yl)acetamide
CID 19218244

Frequently Asked Questions

What is the IUPAC name of (2S)-2-bromo-N-(6-phenylmethoxy-1,3-benzothiazol-2-yl)hexanamide?
The IUPAC name of (2S)-2-bromo-N-(6-phenylmethoxy-1,3-benzothiazol-2-yl)hexanamide (CID 28662840) is (2S)-2-bromo-N-(6-phenylmethoxy-1,3-benzothiazol-2-yl)hexanamide.
What is the SMILES notation for (2S)-2-bromo-N-(6-phenylmethoxy-1,3-benzothiazol-2-yl)hexanamide?
The canonical SMILES for (2S)-2-bromo-N-(6-phenylmethoxy-1,3-benzothiazol-2-yl)hexanamide is CCCC[C@H](Br)C(=O)Nc1nc2ccc(OCc3ccccc3)cc2s1.
What is the InChIKey of (2S)-2-bromo-N-(6-phenylmethoxy-1,3-benzothiazol-2-yl)hexanamide?
The InChIKey is URFHNVYUSCEAPY-INIZCTEOSA-N. The full InChI is InChI=1S/C20H21BrN2O2S/c1-2-3-9-16(21)19(24)23-20-22-17-11-10-15(12-18(17)26-20)25-13-14-7-5-4-6-8-14/h4-8,10-12,16H,2-3,9,13H2,1H3,(H,22,23,24)/t16-/m0/s1.
What are the key properties of (2S)-2-bromo-N-(6-phenylmethoxy-1,3-benzothiazol-2-yl)hexanamide?
(2S)-2-bromo-N-(6-phenylmethoxy-1,3-benzothiazol-2-yl)hexanamide has a molecular weight of 433.37 g/mol, XLogP of 5.77, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-bromo-N-(6-phenylmethoxy-1,3-benzothiazol-2-yl)hexanamide is sourced from PubChem (CID 28662840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).