(1R,2R,4R)-N-(6-bromo-1,3-benzothiazol-2-yl)bicyclo[2.2.1]heptane-2-carboxamide

C15H15BrN2OS — CID 6974886

IUPAC(1R,2R,4R)-N-(6-bromo-1,3-benzothiazol-2-yl)bicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(Nc1nc2ccc(Br)cc2s1)[C@@H]1C[C@@H]2CC[C@@H]1C2
InChIInChI=1S/C15H15BrN2OS/c16-10-3-4-12-13(7-10)20-15(17-12)18-14(19)11-6-8-1-2-9(11)5-8/h3-4,7-9,11H,1-2,5-6H2,(H,17,18,19)/t8-,9-,11-/m1/s1
InChIKeyTXCYXHLIVICUCX-FXPVBKGRSA-N
MW351.27 g/mol
LogP4.43
Rot. Bonds2

About (1R,2R,4R)-N-(6-bromo-1,3-benzothiazol-2-yl)bicyclo[2.2.1]heptane-2-carboxamide

(1R,2R,4R)-N-(6-bromo-1,3-benzothiazol-2-yl)bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 6974886) has the molecular formula C15H15BrN2OS and a molecular weight of 351.27 g/mol. Its IUPAC name is (1R,2R,4R)-N-(6-bromo-1,3-benzothiazol-2-yl)bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1R,2R,4R)-N-(6-bromo-1,3-benzothiazol-2-yl)bicyclo[2.2.1]heptane-2-carboxamide
PubChem CID6974886
Molecular FormulaC15H15BrN2OS
Molecular Weight351.27 g/mol
Exact Mass350.01
IUPAC Name(1R,2R,4R)-N-(6-bromo-1,3-benzothiazol-2-yl)bicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(Nc1nc2ccc(Br)cc2s1)[C@@H]1C[C@@H]2CC[C@@H]1C2
InChIInChI=1S/C15H15BrN2OS/c16-10-3-4-12-13(7-10)20-15(17-12)18-14(19)11-6-8-1-2-9(11)5-8/h3-4,7-9,11H,1-2,5-6H2,(H,17,18,19)/t8-,9-,11-/m1/s1
InChIKeyTXCYXHLIVICUCX-FXPVBKGRSA-N
XLogP4.43
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.27
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,2R,4S)-N-(6-bromo-1,3-benzothiazol-2-yl)bicyclo[2.2.1]heptane-2-carboxamide
CID 7117228
N-(1,3-benzothiazol-2-yl)bicyclo[2.2.1]heptane-2-carboxamide
CID 2836976
N-(2-bicyclo[2.2.1]heptanyl)-6-bromo-1,3-benzothiazol-2-amine
CID 79528609
(1S,2R,4S)-N-(5-bromo-2-iodophenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 98753327
6-bromo-N-cyclopropyl-1,3-benzothiazol-2-amine
CID 45496579
(1R,2R,3S,4S)-3-[(6-bromo-1,3-benzothiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 7121410
2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 11918855
2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 18556908
2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide
CID 11914350
N-(6-bromo-1,3-benzothiazol-2-yl)but-2-enamide
CID 5196621
N-(6-bromo-1,3-benzothiazol-2-yl)-2-chloroacetamide
CID 2384252
N-(6-bromo-1,3-benzothiazol-2-yl)-2,2-dimethylpropanamide
CID 4133136

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R)-N-(6-bromo-1,3-benzothiazol-2-yl)bicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1R,2R,4R)-N-(6-bromo-1,3-benzothiazol-2-yl)bicyclo[2.2.1]heptane-2-carboxamide (CID 6974886) is (1R,2R,4R)-N-(6-bromo-1,3-benzothiazol-2-yl)bicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1R,2R,4R)-N-(6-bromo-1,3-benzothiazol-2-yl)bicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1R,2R,4R)-N-(6-bromo-1,3-benzothiazol-2-yl)bicyclo[2.2.1]heptane-2-carboxamide is O=C(Nc1nc2ccc(Br)cc2s1)[C@@H]1C[C@@H]2CC[C@@H]1C2.
What is the InChIKey of (1R,2R,4R)-N-(6-bromo-1,3-benzothiazol-2-yl)bicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is TXCYXHLIVICUCX-FXPVBKGRSA-N. The full InChI is InChI=1S/C15H15BrN2OS/c16-10-3-4-12-13(7-10)20-15(17-12)18-14(19)11-6-8-1-2-9(11)5-8/h3-4,7-9,11H,1-2,5-6H2,(H,17,18,19)/t8-,9-,11-/m1/s1.
What are the key properties of (1R,2R,4R)-N-(6-bromo-1,3-benzothiazol-2-yl)bicyclo[2.2.1]heptane-2-carboxamide?
(1R,2R,4R)-N-(6-bromo-1,3-benzothiazol-2-yl)bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 351.27 g/mol, XLogP of 4.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R)-N-(6-bromo-1,3-benzothiazol-2-yl)bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 6974886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).