1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2-bicyclo[2.2.1]heptanyl)ethanone

C20H24N2OS — CID 51143377

IUPAC1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2-bicyclo[2.2.1]heptanyl)ethanone
SMILESO=C(CC1CC2CCC1C2)N1CCCC1c1nc2ccccc2s1
InChIInChI=1S/C20H24N2OS/c23-19(12-15-11-13-7-8-14(15)10-13)22-9-3-5-17(22)20-21-16-4-1-2-6-18(16)24-20/h1-2,4,6,13-15,17H,3,5,7-12H2
InChIKeyCADSGXQEPGPKRD-UHFFFAOYSA-N
MW340.49 g/mol
LogP4.79
Rot. Bonds3

About 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2-bicyclo[2.2.1]heptanyl)ethanone

1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2-bicyclo[2.2.1]heptanyl)ethanone (PubChem CID 51143377) has the molecular formula C20H24N2OS and a molecular weight of 340.49 g/mol. Its IUPAC name is 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2-bicyclo[2.2.1]heptanyl)ethanone.

Molecular Properties

Compound Name1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2-bicyclo[2.2.1]heptanyl)ethanone
PubChem CID51143377
Molecular FormulaC20H24N2OS
Molecular Weight340.49 g/mol
Exact Mass340.16
IUPAC Name1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2-bicyclo[2.2.1]heptanyl)ethanone
SMILESO=C(CC1CC2CCC1C2)N1CCCC1c1nc2ccccc2s1
InChIInChI=1S/C20H24N2OS/c23-19(12-15-11-13-7-8-14(15)10-13)22-9-3-5-17(22)20-21-16-4-1-2-6-18(16)24-20/h1-2,4,6,13-15,17H,3,5,7-12H2
InChIKeyCADSGXQEPGPKRD-UHFFFAOYSA-N
XLogP4.79
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2-bicyclo[2.2.1]heptanyl)ethanone with MolForge

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Related Compounds

1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[(1S)-cyclopent-2-en-1-yl]ethanone
CID 41411146
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethanone
CID 119829503
bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499
1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3,3-diphenylpropan-1-one
CID 9204809
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-cyclopropylmethanone
CID 51471043
2-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 51143373
1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(5-methylthiophen-2-yl)ethanone
CID 94662284
1-[3-[2-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]azetidin-1-yl]prop-2-en-1-one
CID 166421480
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 4881047
1-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]ethanone
CID 78798776
1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone
CID 41137647
1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(3,4-dichlorophenyl)ethanone
CID 25377303

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2-bicyclo[2.2.1]heptanyl)ethanone?
The IUPAC name of 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2-bicyclo[2.2.1]heptanyl)ethanone (CID 51143377) is 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2-bicyclo[2.2.1]heptanyl)ethanone.
What is the SMILES notation for 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2-bicyclo[2.2.1]heptanyl)ethanone?
The canonical SMILES for 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2-bicyclo[2.2.1]heptanyl)ethanone is O=C(CC1CC2CCC1C2)N1CCCC1c1nc2ccccc2s1.
What is the InChIKey of 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2-bicyclo[2.2.1]heptanyl)ethanone?
The InChIKey is CADSGXQEPGPKRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2OS/c23-19(12-15-11-13-7-8-14(15)10-13)22-9-3-5-17(22)20-21-16-4-1-2-6-18(16)24-20/h1-2,4,6,13-15,17H,3,5,7-12H2.
What are the key properties of 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2-bicyclo[2.2.1]heptanyl)ethanone?
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2-bicyclo[2.2.1]heptanyl)ethanone has a molecular weight of 340.49 g/mol, XLogP of 4.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2-bicyclo[2.2.1]heptanyl)ethanone is sourced from PubChem (CID 51143377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).