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

C21H20ClN4OS+ — CID 9377883

IUPAC2-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-5-(4-chlorophenyl)-1,3,4-oxadiazole
SMILESClc1ccc(-c2nnc(C[NH+]3CCC[C@@H](c4nc5ccccc5s4)C3)o2)cc1
InChIInChI=1S/C21H19ClN4OS/c22-16-9-7-14(8-10-16)20-25-24-19(27-20)13-26-11-3-4-15(12-26)21-23-17-5-1-2-6-18(17)28-21/h1-2,5-10,15H,3-4,11-13H2/p+1/t15-/m1/s1
InChIKeyMBDZDBMEZIAJCD-OAHLLOKOSA-O
MW411.94 g/mol
LogP3.96
Rot. Bonds4

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

2-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-5-(4-chlorophenyl)-1,3,4-oxadiazole (PubChem CID 9377883) has the molecular formula C21H20ClN4OS+ and a molecular weight of 411.94 g/mol. Its IUPAC name is 2-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-5-(4-chlorophenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-5-(4-chlorophenyl)-1,3,4-oxadiazole
PubChem CID9377883
Molecular FormulaC21H20ClN4OS+
Molecular Weight411.94 g/mol
Exact Mass411.10
IUPAC Name2-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-5-(4-chlorophenyl)-1,3,4-oxadiazole
SMILESClc1ccc(-c2nnc(C[NH+]3CCC[C@@H](c4nc5ccccc5s4)C3)o2)cc1
InChIInChI=1S/C21H19ClN4OS/c22-16-9-7-14(8-10-16)20-25-24-19(27-20)13-26-11-3-4-15(12-26)21-23-17-5-1-2-6-18(17)28-21/h1-2,5-10,15H,3-4,11-13H2/p+1/t15-/m1/s1
InChIKeyMBDZDBMEZIAJCD-OAHLLOKOSA-O
XLogP3.96
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.94
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-5-phenyl-1,3-oxazole
CID 9388353
2-[(3S)-1-[(4,5-dimethoxy-2-methylphenyl)methyl]piperidin-1-ium-3-yl]-1,3-benzothiazole
CID 9388391
methyl 5-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]furan-2-carboxylate
CID 9388182
2-[(3S)-1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-1,3-benzothiazole
CID 9388176
2-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 55625854
2-[(3R)-1-[(3-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-1,3-benzothiazole
CID 9388227
2-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 8680291
2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-[(2-fluorophenyl)methyl]acetamide
CID 8680323
2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(furan-2-ylmethyl)acetamide
CID 9388771
2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-[2-(2-fluorophenyl)ethyl]acetamide
CID 8680105
N-(1-adamantyl)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetamide
CID 9388726
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

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-5-(4-chlorophenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-5-(4-chlorophenyl)-1,3,4-oxadiazole (CID 9377883) is 2-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-5-(4-chlorophenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-5-(4-chlorophenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-5-(4-chlorophenyl)-1,3,4-oxadiazole is Clc1ccc(-c2nnc(C[NH+]3CCC[C@@H](c4nc5ccccc5s4)C3)o2)cc1.
What is the InChIKey of 2-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-5-(4-chlorophenyl)-1,3,4-oxadiazole?
The InChIKey is MBDZDBMEZIAJCD-OAHLLOKOSA-O. The full InChI is InChI=1S/C21H19ClN4OS/c22-16-9-7-14(8-10-16)20-25-24-19(27-20)13-26-11-3-4-15(12-26)21-23-17-5-1-2-6-18(17)28-21/h1-2,5-10,15H,3-4,11-13H2/p+1/t15-/m1/s1.
What are the key properties of 2-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-5-(4-chlorophenyl)-1,3,4-oxadiazole?
2-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-5-(4-chlorophenyl)-1,3,4-oxadiazole has a molecular weight of 411.94 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-5-(4-chlorophenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 9377883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).