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

C21H20N4OS — CID 55625854

IUPAC2-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
SMILESCc1ccc(-c2nnc(CN3CCCC3c3nc4ccccc4s3)o2)cc1
InChIInChI=1S/C21H20N4OS/c1-14-8-10-15(11-9-14)20-24-23-19(26-20)13-25-12-4-6-17(25)21-22-16-5-2-3-7-18(16)27-21/h2-3,5,7-11,17H,4,6,12-13H2,1H3
InChIKeyLRJKNMFTXQARKJ-UHFFFAOYSA-N
MW376.49 g/mol
LogP4.99
Rot. Bonds4

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

2-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5-(4-methylphenyl)-1,3,4-oxadiazole (PubChem CID 55625854) has the molecular formula C21H20N4OS and a molecular weight of 376.49 g/mol. Its IUPAC name is 2-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5-(4-methylphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
PubChem CID55625854
Molecular FormulaC21H20N4OS
Molecular Weight376.49 g/mol
Exact Mass376.14
IUPAC Name2-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
SMILESCc1ccc(-c2nnc(CN3CCCC3c3nc4ccccc4s3)o2)cc1
InChIInChI=1S/C21H20N4OS/c1-14-8-10-15(11-9-14)20-24-23-19(26-20)13-25-12-4-6-17(25)21-22-16-5-2-3-7-18(16)27-21/h2-3,5,7-11,17H,4,6,12-13H2,1H3
InChIKeyLRJKNMFTXQARKJ-UHFFFAOYSA-N
XLogP4.99
TPSA55.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5-ethyl-1,3,4-oxadiazole
CID 95721054
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-propyl-1,2,4-oxadiazole
CID 18167614
5-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-3-(4-propan-2-ylphenyl)-1,2,4-oxadiazole
CID 16566248
2-phenyl-5-[[(2R)-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]methyl]-1,3,4-oxadiazole
CID 95978943
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
1-(azepan-1-yl)-2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethanone
CID 8893521
2-[1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]pyrrolidin-2-yl]-1,3-benzothiazole
CID 70729111
2-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]benzonitrile
CID 9135816
ethyl 4-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetyl]piperazine-1-carboxylate
CID 16566238

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5-(4-methylphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5-(4-methylphenyl)-1,3,4-oxadiazole (CID 55625854) is 2-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5-(4-methylphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5-(4-methylphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5-(4-methylphenyl)-1,3,4-oxadiazole is Cc1ccc(-c2nnc(CN3CCCC3c3nc4ccccc4s3)o2)cc1.
What is the InChIKey of 2-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5-(4-methylphenyl)-1,3,4-oxadiazole?
The InChIKey is LRJKNMFTXQARKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4OS/c1-14-8-10-15(11-9-14)20-24-23-19(26-20)13-25-12-4-6-17(25)21-22-16-5-2-3-7-18(16)27-21/h2-3,5,7-11,17H,4,6,12-13H2,1H3.
What are the key properties of 2-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5-(4-methylphenyl)-1,3,4-oxadiazole?
2-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5-(4-methylphenyl)-1,3,4-oxadiazole has a molecular weight of 376.49 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5-(4-methylphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 55625854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).