2-[(3R)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-5-[3-(2-chloro-4-pyridinyl)-1H-indazol-5-yl]-1,3,4-oxadiazole

C28H23ClN6OS — CID 56969444

About 2-[(3R)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-5-[3-(2-chloro-4-pyridinyl)-1H-indazol-5-yl]-1,3,4-oxadiazole

2-[(3R)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-5-[3-(2-chloro-4-pyridinyl)-1H-indazol-5-yl]-1,3,4-oxadiazole (PubChem CID 56969444) has the molecular formula C28H23ClN6OS and a molecular weight of 527.05 g/mol. Its IUPAC name is 2-[(3R)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-5-[3-(2-chloro-4-pyridinyl)-1H-indazol-5-yl]-1,3,4-oxadiazole.

Molecular Properties

• Compound Name: 2-[(3R)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-5-[3-(2-chloro-4-pyridinyl)-1H-indazol-5-yl]-1,3,4-oxadiazole
• PubChem CID: 56969444
• Molecular Formula: C28H23ClN6OS
• Molecular Weight: 527.05 g/mol
• Exact Mass: 526.13
• IUPAC Name: 2-[(3R)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-5-[3-(2-chloro-4-pyridinyl)-1H-indazol-5-yl]-1,3,4-oxadiazole
• SMILES: Clc1cc(-c2n[nH]c3ccc(-c4nnc([C@@H]5CCCN(Cc6csc7ccccc67)C5)o4)cc23)ccn1
• InChI: InChI=1S/C28H23ClN6OS/c29-25-13-17(9-10-30-25)26-22-12-18(7-8-23(22)31-32-26)27-33-34-28(36-27)19-4-3-11-35(14-19)15-20-16-37-24-6-2-1-5-21(20)24/h1-2,5-10,12-13,16,19H,3-4,11,14-15H2,(H,31,32)/t19-/m1/s1
• InChIKey: VSLIWWFBSNJEKB-LJQANCHMSA-N
• XLogP: 6.92
• TPSA: 83.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.05
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-5-[3-(2-chloro-4-pyridinyl)-1H-indazol-5-yl]-1,3,4-oxadiazole?

The IUPAC name of 2-[(3R)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-5-[3-(2-chloro-4-pyridinyl)-1H-indazol-5-yl]-1,3,4-oxadiazole (CID 56969444) is 2-[(3R)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-5-[3-(2-chloro-4-pyridinyl)-1H-indazol-5-yl]-1,3,4-oxadiazole.

What is the SMILES notation for 2-[(3R)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-5-[3-(2-chloro-4-pyridinyl)-1H-indazol-5-yl]-1,3,4-oxadiazole?

The canonical SMILES for 2-[(3R)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-5-[3-(2-chloro-4-pyridinyl)-1H-indazol-5-yl]-1,3,4-oxadiazole is Clc1cc(-c2n[nH]c3ccc(-c4nnc([C@@H]5CCCN(Cc6csc7ccccc67)C5)o4)cc23)ccn1.

What is the InChIKey of 2-[(3R)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-5-[3-(2-chloro-4-pyridinyl)-1H-indazol-5-yl]-1,3,4-oxadiazole?

The InChIKey is VSLIWWFBSNJEKB-LJQANCHMSA-N. The full InChI is InChI=1S/C28H23ClN6OS/c29-25-13-17(9-10-30-25)26-22-12-18(7-8-23(22)31-32-26)27-33-34-28(36-27)19-4-3-11-35(14-19)15-20-16-37-24-6-2-1-5-21(20)24/h1-2,5-10,12-13,16,19H,3-4,11,14-15H2,(H,31,32)/t19-/m1/s1.

What are the key properties of 2-[(3R)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-5-[3-(2-chloro-4-pyridinyl)-1H-indazol-5-yl]-1,3,4-oxadiazole?

2-[(3R)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-5-[3-(2-chloro-4-pyridinyl)-1H-indazol-5-yl]-1,3,4-oxadiazole has a molecular weight of 527.05 g/mol, XLogP of 6.92, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-5-[3-(2-chloro-4-pyridinyl)-1H-indazol-5-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 56969444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).