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

C21H23N4O2S+ — CID 9135892

IUPAC2-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazole
SMILESCc1cc(-c2nnc(C[NH+]3CCCC[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/p+1/t17-/m0/s1
InChIKeyLVVRWKJGRLPIBI-KRWDZBQOSA-O
MW395.51 g/mol
LogP3.87
Rot. Bonds4

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

2-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazole (PubChem CID 9135892) has the molecular formula C21H23N4O2S+ and a molecular weight of 395.51 g/mol. Its IUPAC name is 2-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-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-ium-1-yl]methyl]-5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazole
PubChem CID9135892
Molecular FormulaC21H23N4O2S+
Molecular Weight395.51 g/mol
Exact Mass395.15
IUPAC Name2-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazole
SMILESCc1cc(-c2nnc(C[NH+]3CCCC[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/p+1/t17-/m0/s1
InChIKeyLVVRWKJGRLPIBI-KRWDZBQOSA-O
XLogP3.87
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

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-[(2S)-1-(1,3-thiazol-4-ylmethyl)piperidin-1-ium-2-yl]-1,3-benzothiazole
CID 9360695
4-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]benzonitrile
CID 9134848
4-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-7-methoxychromen-2-one
CID 9135553
2-[(2S)-1-[(4-nitrophenyl)methyl]piperidin-1-ium-2-yl]-1,3-benzothiazole
CID 9134855
4-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-7-methoxychromen-2-one
CID 9032414
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 9135666
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 9135161
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2-fluoro-4-methylphenyl)acetamide
CID 9135435
3-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]propane-1-sulfonate
CID 9135721
2-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-7-chloro-3H-quinazolin-4-one
CID 135751834
1-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-3-methylimidazolidine-2,4,5-trione
CID 9330710

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-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-ium-1-yl]methyl]-5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazole (CID 9135892) is 2-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-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-ium-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-ium-1-yl]methyl]-5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazole is Cc1cc(-c2nnc(C[NH+]3CCCC[C@H]3c3nc4ccccc4s3)o2)c(C)o1.
What is the InChIKey of 2-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazole?
The InChIKey is LVVRWKJGRLPIBI-KRWDZBQOSA-O. 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/p+1/t17-/m0/s1.
What are the key properties of 2-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazole?
2-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazole has a molecular weight of 395.51 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 9135892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).