2-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5-ethyl-1,3,4-oxadiazole

C16H18N4OS — CID 95721054

IUPAC2-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5-ethyl-1,3,4-oxadiazole
SMILESCCc1nnc(CN2CCC[C@@H]2c2nc3ccccc3s2)o1
InChIInChI=1S/C16H18N4OS/c1-2-14-18-19-15(21-14)10-20-9-5-7-12(20)16-17-11-6-3-4-8-13(11)22-16/h3-4,6,8,12H,2,5,7,9-10H2,1H3/t12-/m1/s1
InChIKeyQXVUAWRAXIAASC-GFCCVEGCSA-N
MW314.41 g/mol
LogP3.58
Rot. Bonds4

About 2-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5-ethyl-1,3,4-oxadiazole

2-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5-ethyl-1,3,4-oxadiazole (PubChem CID 95721054) has the molecular formula C16H18N4OS and a molecular weight of 314.41 g/mol. Its IUPAC name is 2-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5-ethyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5-ethyl-1,3,4-oxadiazole
PubChem CID95721054
Molecular FormulaC16H18N4OS
Molecular Weight314.41 g/mol
Exact Mass314.12
IUPAC Name2-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5-ethyl-1,3,4-oxadiazole
SMILESCCc1nnc(CN2CCC[C@@H]2c2nc3ccccc3s2)o1
InChIInChI=1S/C16H18N4OS/c1-2-14-18-19-15(21-14)10-20-9-5-7-12(20)16-17-11-6-3-4-8-13(11)22-16/h3-4,6,8,12H,2,5,7,9-10H2,1H3/t12-/m1/s1
InChIKeyQXVUAWRAXIAASC-GFCCVEGCSA-N
XLogP3.58
TPSA55.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 55625854
5-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-3-propyl-1,2,4-oxadiazole
CID 18167614
2-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazole
CID 9135893
2-[1-[(4-methylthiadiazol-5-yl)methyl]pyrrolidin-2-yl]-1,3-benzothiazole
CID 91833919
5-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-3-(4-propan-2-ylphenyl)-1,2,4-oxadiazole
CID 16566248
2-[1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]pyrrolidin-2-yl]-1,3-benzothiazole
CID 70729111
4-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]butan-1-ol
CID 110931453
3-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]propanenitrile
CID 26607611
2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-pyrrolidin-1-ylethanone
CID 78790074
2-[(2S)-1-(quinolin-8-ylmethyl)pyrrolidin-2-yl]-1,3-benzothiazole
CID 51485104
2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(2,6-diethylphenyl)acetamide
CID 9033327
1-(azepan-1-yl)-2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethanone
CID 8893521

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5-ethyl-1,3,4-oxadiazole?
The IUPAC name of 2-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5-ethyl-1,3,4-oxadiazole (CID 95721054) is 2-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5-ethyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5-ethyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5-ethyl-1,3,4-oxadiazole is CCc1nnc(CN2CCC[C@@H]2c2nc3ccccc3s2)o1.
What is the InChIKey of 2-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5-ethyl-1,3,4-oxadiazole?
The InChIKey is QXVUAWRAXIAASC-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H18N4OS/c1-2-14-18-19-15(21-14)10-20-9-5-7-12(20)16-17-11-6-3-4-8-13(11)22-16/h3-4,6,8,12H,2,5,7,9-10H2,1H3/t12-/m1/s1.
What are the key properties of 2-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5-ethyl-1,3,4-oxadiazole?
2-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5-ethyl-1,3,4-oxadiazole has a molecular weight of 314.41 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5-ethyl-1,3,4-oxadiazole is sourced from PubChem (CID 95721054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).