2-bromo-N-[6-(dimethylamino)-1,3-benzothiazol-2-yl]pentanamide

C14H18BrN3OS — CID 17244746

IUPAC2-bromo-N-[6-(dimethylamino)-1,3-benzothiazol-2-yl]pentanamide
SMILESCCCC(Br)C(=O)Nc1nc2ccc(N(C)C)cc2s1
InChIInChI=1S/C14H18BrN3OS/c1-4-5-10(15)13(19)17-14-16-11-7-6-9(18(2)3)8-12(11)20-14/h6-8,10H,4-5H2,1-3H3,(H,16,17,19)
InChIKeyCUPDYTPJSWEKCZ-UHFFFAOYSA-N
MW356.29 g/mol
LogP3.86
Rot. Bonds5

About 2-bromo-N-[6-(dimethylamino)-1,3-benzothiazol-2-yl]pentanamide

2-bromo-N-[6-(dimethylamino)-1,3-benzothiazol-2-yl]pentanamide (PubChem CID 17244746) has the molecular formula C14H18BrN3OS and a molecular weight of 356.29 g/mol. Its IUPAC name is 2-bromo-N-[6-(dimethylamino)-1,3-benzothiazol-2-yl]pentanamide.

Molecular Properties

Compound Name2-bromo-N-[6-(dimethylamino)-1,3-benzothiazol-2-yl]pentanamide
PubChem CID17244746
Molecular FormulaC14H18BrN3OS
Molecular Weight356.29 g/mol
Exact Mass355.04
IUPAC Name2-bromo-N-[6-(dimethylamino)-1,3-benzothiazol-2-yl]pentanamide
SMILESCCCC(Br)C(=O)Nc1nc2ccc(N(C)C)cc2s1
InChIInChI=1S/C14H18BrN3OS/c1-4-5-10(15)13(19)17-14-16-11-7-6-9(18(2)3)8-12(11)20-14/h6-8,10H,4-5H2,1-3H3,(H,16,17,19)
InChIKeyCUPDYTPJSWEKCZ-UHFFFAOYSA-N
XLogP3.86
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.29
LogP ≤ 53.86
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-fluoro-1,3-benzothiazol-2-yl)pentanamide
CID 28662479
2-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)pentanamide
CID 17244734
2-bromo-N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]butanamide
CID 5061232
ethyl 2-(2-bromohexanoylamino)-1,3-benzothiazole-6-carboxylate
CID 17244792
2-bromo-N-(6-bromo-1,3-benzothiazol-2-yl)butanamide
CID 17244664
(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-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pentanamide
CID 3145091
(2R)-2-bromo-N-[6-[(2-fluorophenyl)methoxy]-1,3-benzothiazol-2-yl]hexanamide
CID 28662843
ethyl 2-[[(2S)-2-bromobutanoyl]amino]-1,3-benzothiazole-6-carboxylate
CID 28662348
(2S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-methylpentanamide
CID 884256
2-amino-N-(6-chloro-1,3-benzothiazol-2-yl)hexanamide
CID 60852925

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[6-(dimethylamino)-1,3-benzothiazol-2-yl]pentanamide?
The IUPAC name of 2-bromo-N-[6-(dimethylamino)-1,3-benzothiazol-2-yl]pentanamide (CID 17244746) is 2-bromo-N-[6-(dimethylamino)-1,3-benzothiazol-2-yl]pentanamide.
What is the SMILES notation for 2-bromo-N-[6-(dimethylamino)-1,3-benzothiazol-2-yl]pentanamide?
The canonical SMILES for 2-bromo-N-[6-(dimethylamino)-1,3-benzothiazol-2-yl]pentanamide is CCCC(Br)C(=O)Nc1nc2ccc(N(C)C)cc2s1.
What is the InChIKey of 2-bromo-N-[6-(dimethylamino)-1,3-benzothiazol-2-yl]pentanamide?
The InChIKey is CUPDYTPJSWEKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3OS/c1-4-5-10(15)13(19)17-14-16-11-7-6-9(18(2)3)8-12(11)20-14/h6-8,10H,4-5H2,1-3H3,(H,16,17,19).
What are the key properties of 2-bromo-N-[6-(dimethylamino)-1,3-benzothiazol-2-yl]pentanamide?
2-bromo-N-[6-(dimethylamino)-1,3-benzothiazol-2-yl]pentanamide has a molecular weight of 356.29 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[6-(dimethylamino)-1,3-benzothiazol-2-yl]pentanamide is sourced from PubChem (CID 17244746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).