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

C18H22N2O2S — CID 18556971

IUPAC2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
SMILESCCOc1ccc2nc(NC(=O)C[C@H]3C[C@@H]4CC[C@@H]3C4)sc2c1
InChIInChI=1S/C18H22N2O2S/c1-2-22-14-5-6-15-16(10-14)23-18(19-15)20-17(21)9-13-8-11-3-4-12(13)7-11/h5-6,10-13H,2-4,7-9H2,1H3,(H,19,20,21)/t11-,12-,13-/m1/s1
InChIKeyAWVLTULNGWETRW-JHJVBQTASA-N
MW330.45 g/mol
LogP4.46
Rot. Bonds5

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

2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide (PubChem CID 18556971) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
PubChem CID18556971
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC Name2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
SMILESCCOc1ccc2nc(NC(=O)C[C@H]3C[C@@H]4CC[C@@H]3C4)sc2c1
InChIInChI=1S/C18H22N2O2S/c1-2-22-14-5-6-15-16(10-14)23-18(19-15)20-17(21)9-13-8-11-3-4-12(13)7-11/h5-6,10-13H,2-4,7-9H2,1H3,(H,19,20,21)/t11-,12-,13-/m1/s1
InChIKeyAWVLTULNGWETRW-JHJVBQTASA-N
XLogP4.46
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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
2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide
CID 11914350
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-[(3R)-1,1-dioxothiolan-3-yl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 7222718
2-[(3S)-1,1-dioxothiolan-3-yl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 7222723
2-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 54409195
trans-(1S,2S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methylcyclopropane-1-carboxamide
CID 8883363
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
3-(cyclopropylamino)-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide
CID 60842453
1-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide
CID 7647920

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide (CID 18556971) is 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide is CCOc1ccc2nc(NC(=O)C[C@H]3C[C@@H]4CC[C@@H]3C4)sc2c1.
What is the InChIKey of 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is AWVLTULNGWETRW-JHJVBQTASA-N. The full InChI is InChI=1S/C18H22N2O2S/c1-2-22-14-5-6-15-16(10-14)23-18(19-15)20-17(21)9-13-8-11-3-4-12(13)7-11/h5-6,10-13H,2-4,7-9H2,1H3,(H,19,20,21)/t11-,12-,13-/m1/s1.
What are the key properties of 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide?
2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 330.45 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 18556971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).