2-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]sulfanyl-5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole

C22H22N4O3S3 — CID 41199036

About 2-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]sulfanyl-5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole

2-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]sulfanyl-5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole (PubChem CID 41199036) has the molecular formula C22H22N4O3S3 and a molecular weight of 486.64 g/mol. Its IUPAC name is 2-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]sulfanyl-5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole.

Molecular Properties

• Compound Name: 2-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]sulfanyl-5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole
• PubChem CID: 41199036
• Molecular Formula: C22H22N4O3S3
• Molecular Weight: 486.64 g/mol
• Exact Mass: 486.09
• IUPAC Name: 2-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]sulfanyl-5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole
• SMILES: C[C@@H](Sc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1)c1nc2ccccc2s1
• InChI: InChI=1S/C22H22N4O3S3/c1-15(21-23-18-10-3-4-11-19(18)31-21)30-22-25-24-20(29-22)16-8-7-9-17(14-16)32(27,28)26-12-5-2-6-13-26/h3-4,7-11,14-15H,2,5-6,12-13H2,1H3/t15-/m1/s1
• InChIKey: LCPRNKJBNLPQJU-OAHLLOKOSA-N
• XLogP: 5.37
• TPSA: 89.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.64
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]sulfanyl-5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole?

The IUPAC name of 2-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]sulfanyl-5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole (CID 41199036) is 2-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]sulfanyl-5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole.

What is the SMILES notation for 2-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]sulfanyl-5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole?

The canonical SMILES for 2-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]sulfanyl-5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole is C[C@@H](Sc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1)c1nc2ccccc2s1.

What is the InChIKey of 2-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]sulfanyl-5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole?

The InChIKey is LCPRNKJBNLPQJU-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H22N4O3S3/c1-15(21-23-18-10-3-4-11-19(18)31-21)30-22-25-24-20(29-22)16-8-7-9-17(14-16)32(27,28)26-12-5-2-6-13-26/h3-4,7-11,14-15H,2,5-6,12-13H2,1H3/t15-/m1/s1.

What are the key properties of 2-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]sulfanyl-5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole?

2-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]sulfanyl-5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole has a molecular weight of 486.64 g/mol, XLogP of 5.37, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]sulfanyl-5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 41199036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).