2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide

C16H17FN2OS — CID 11914350

IUPAC2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide
SMILESO=C(C[C@H]1C[C@H]2CC[C@@H]1C2)Nc1nc2ccc(F)cc2s1
InChIInChI=1S/C16H17FN2OS/c17-12-3-4-13-14(8-12)21-16(18-13)19-15(20)7-11-6-9-1-2-10(11)5-9/h3-4,8-11H,1-2,5-7H2,(H,18,19,20)/t9-,10+,11+/m0/s1
InChIKeyHQAGAQNZMLUVRT-HBNTYKKESA-N
MW304.39 g/mol
LogP4.20
Rot. Bonds3

About 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide

2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide (PubChem CID 11914350) has the molecular formula C16H17FN2OS and a molecular weight of 304.39 g/mol. Its IUPAC name is 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide
PubChem CID11914350
Molecular FormulaC16H17FN2OS
Molecular Weight304.39 g/mol
Exact Mass304.10
IUPAC Name2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide
SMILESO=C(C[C@H]1C[C@H]2CC[C@@H]1C2)Nc1nc2ccc(F)cc2s1
InChIInChI=1S/C16H17FN2OS/c17-12-3-4-13-14(8-12)21-16(18-13)19-15(20)7-11-6-9-1-2-10(11)5-9/h3-4,8-11H,1-2,5-7H2,(H,18,19,20)/t9-,10+,11+/m0/s1
InChIKeyHQAGAQNZMLUVRT-HBNTYKKESA-N
XLogP4.20
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 18556908
2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 11918855
N-(1,3-benzothiazol-2-yl)-2-(2-bicyclo[2.2.1]heptanyl)acetamide
CID 4815545
2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)acetamide
CID 21175493
2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 18556971
2-(2-bicyclo[2.2.1]heptanyl)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)acetamide
CID 60520605
N-(6-fluoro-1,3-benzothiazol-2-yl)cyclopropanecarboxamide
CID 4228851
N-(2-amino-5-fluorophenyl)-2-(2-bicyclo[2.2.1]heptanyl)acetamide
CID 63256940
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-hydroxypiperidin-1-yl)acetamide
CID 110881885
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide
CID 4545064
N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetamide
CID 98785876
(1S,2R,4S)-N-(6-bromo-1,3-benzothiazol-2-yl)bicyclo[2.2.1]heptane-2-carboxamide
CID 7117228

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide (CID 11914350) is 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide is O=C(C[C@H]1C[C@H]2CC[C@@H]1C2)Nc1nc2ccc(F)cc2s1.
What is the InChIKey of 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is HQAGAQNZMLUVRT-HBNTYKKESA-N. The full InChI is InChI=1S/C16H17FN2OS/c17-12-3-4-13-14(8-12)21-16(18-13)19-15(20)7-11-6-9-1-2-10(11)5-9/h3-4,8-11H,1-2,5-7H2,(H,18,19,20)/t9-,10+,11+/m0/s1.
What are the key properties of 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide?
2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 304.39 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 11914350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).