2-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazole

C21H22N4O2S — CID 9135893

IUPAC2-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazole
SMILESCc1cc(-c2nnc(CN3CCCC[C@H]3c3nc4ccccc4s3)o2)c(C)o1
InChIInChI=1S/C21H22N4O2S/c1-13-11-15(14(2)26-13)20-24-23-19(27-20)12-25-10-6-5-8-17(25)21-22-16-7-3-4-9-18(16)28-21/h3-4,7,9,11,17H,5-6,8,10,12H2,1-2H3/t17-/m0/s1
InChIKeyLVVRWKJGRLPIBI-KRWDZBQOSA-N
MW394.50 g/mol
LogP5.28
Rot. Bonds4

About 2-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazole

2-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazole (PubChem CID 9135893) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is 2-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazole
PubChem CID9135893
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC Name2-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazole
SMILESCc1cc(-c2nnc(CN3CCCC[C@H]3c3nc4ccccc4s3)o2)c(C)o1
InChIInChI=1S/C21H22N4O2S/c1-13-11-15(14(2)26-13)20-24-23-19(27-20)12-25-10-6-5-8-17(25)21-22-16-7-3-4-9-18(16)28-21/h3-4,7,9,11,17H,5-6,8,10,12H2,1-2H3/t17-/m0/s1
InChIKeyLVVRWKJGRLPIBI-KRWDZBQOSA-N
XLogP5.28
TPSA68.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.50
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 55625854
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-ium-1-yl]methyl]-5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazole
CID 9135892
2-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]benzonitrile
CID 9135816
2-[1-[(4-methylthiadiazol-5-yl)methyl]pyrrolidin-2-yl]-1,3-benzothiazole
CID 91833919
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-pyrrolidin-1-ylethanone
CID 9135130
5-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-3-propyl-1,2,4-oxadiazole
CID 18167614
3-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]benzonitrile
CID 9135716
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 9135477
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-piperidin-1-ylethanone
CID 9135313
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
CID 9135310
2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-pyrrolidin-1-ylethanone
CID 78790074

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazole (CID 9135893) is 2-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazole is Cc1cc(-c2nnc(CN3CCCC[C@H]3c3nc4ccccc4s3)o2)c(C)o1.
What is the InChIKey of 2-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazole?
The InChIKey is LVVRWKJGRLPIBI-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-13-11-15(14(2)26-13)20-24-23-19(27-20)12-25-10-6-5-8-17(25)21-22-16-7-3-4-9-18(16)28-21/h3-4,7,9,11,17H,5-6,8,10,12H2,1-2H3/t17-/m0/s1.
What are the key properties of 2-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazole?
2-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazole has a molecular weight of 394.50 g/mol, XLogP of 5.28, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 9135893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).