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-[3-(2-chloro-4-pyridinyl)-1H-indazol-5-yl]-5-[(3R)-1-[(2-fluoro-6-methylphenyl)methyl]piperidin-3-yl]-1,3,4-oxadiazole

C55H47Cl2FN12O2S — CID 161120788

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-[3-(2-chloro-4-pyridinyl)-1H-indazol-5-yl]-5-[(3R)-1-[(2-fluoro-6-methylphenyl)methyl]piperidin-3-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;2-[3-(2-chloro-4-pyridinyl)-1H-indazol-5-yl]-5-[(3R)-1-[(2-fluoro-6-methylphenyl)methyl]piperidin-3-yl]-1,3,4-oxadiazole (PubChem CID 161120788) has the molecular formula C55H47Cl2FN12O2S and a molecular weight of 1030.03 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;2-[3-(2-chloro-4-pyridinyl)-1H-indazol-5-yl]-5-[(3R)-1-[(2-fluoro-6-methylphenyl)methyl]piperidin-3-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;2-[3-(2-chloro-4-pyridinyl)-1H-indazol-5-yl]-5-[(3R)-1-[(2-fluoro-6-methylphenyl)methyl]piperidin-3-yl]-1,3,4-oxadiazole
• PubChem CID: 161120788
• Molecular Formula: C55H47Cl2FN12O2S
• Molecular Weight: 1030.03 g/mol
• Exact Mass: 1028.30
• 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;2-[3-(2-chloro-4-pyridinyl)-1H-indazol-5-yl]-5-[(3R)-1-[(2-fluoro-6-methylphenyl)methyl]piperidin-3-yl]-1,3,4-oxadiazole
• SMILES: Cc1cccc(F)c1CN1CCC[C@@H](c2nnc(-c3ccc4[nH]nc(-c5ccnc(Cl)c5)c4c3)o2)C1.Clc1cc(-c2n[nH]c3ccc(-c4nnc([C@@H]5CCCN(Cc6csc7ccccc67)C5)o4)cc23)ccn1
• InChI: InChI=1S/C28H23ClN6OS.C27H24ClFN6O/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;1-16-4-2-6-22(29)21(16)15-35-11-3-5-19(14-35)27-34-33-26(36-27)18-7-8-23-20(12-18)25(32-31-23)17-9-10-30-24(28)13-17/h1-2,5-10,12-13,16,19H,3-4,11,14-15H2,(H,31,32);2,4,6-10,12-13,19H,3,5,11,14-15H2,1H3,(H,31,32)/t2*19-/m11/s1
• InChIKey: UKXOWWNKHGFJHQ-ARRWCHTLSA-N
• XLogP: 13.08
• TPSA: 167.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1030.03
LogP ≤ 5	13.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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;2-[3-(2-chloro-4-pyridinyl)-1H-indazol-5-yl]-5-[(3R)-1-[(2-fluoro-6-methylphenyl)methyl]piperidin-3-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;2-[3-(2-chloro-4-pyridinyl)-1H-indazol-5-yl]-5-[(3R)-1-[(2-fluoro-6-methylphenyl)methyl]piperidin-3-yl]-1,3,4-oxadiazole (CID 161120788) 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;2-[3-(2-chloro-4-pyridinyl)-1H-indazol-5-yl]-5-[(3R)-1-[(2-fluoro-6-methylphenyl)methyl]piperidin-3-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;2-[3-(2-chloro-4-pyridinyl)-1H-indazol-5-yl]-5-[(3R)-1-[(2-fluoro-6-methylphenyl)methyl]piperidin-3-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;2-[3-(2-chloro-4-pyridinyl)-1H-indazol-5-yl]-5-[(3R)-1-[(2-fluoro-6-methylphenyl)methyl]piperidin-3-yl]-1,3,4-oxadiazole is Cc1cccc(F)c1CN1CCC[C@@H](c2nnc(-c3ccc4[nH]nc(-c5ccnc(Cl)c5)c4c3)o2)C1.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;2-[3-(2-chloro-4-pyridinyl)-1H-indazol-5-yl]-5-[(3R)-1-[(2-fluoro-6-methylphenyl)methyl]piperidin-3-yl]-1,3,4-oxadiazole?

The InChIKey is UKXOWWNKHGFJHQ-ARRWCHTLSA-N. The full InChI is InChI=1S/C28H23ClN6OS.C27H24ClFN6O/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;1-16-4-2-6-22(29)21(16)15-35-11-3-5-19(14-35)27-34-33-26(36-27)18-7-8-23-20(12-18)25(32-31-23)17-9-10-30-24(28)13-17/h1-2,5-10,12-13,16,19H,3-4,11,14-15H2,(H,31,32);2,4,6-10,12-13,19H,3,5,11,14-15H2,1H3,(H,31,32)/t2*19-/m11/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-[3-(2-chloro-4-pyridinyl)-1H-indazol-5-yl]-5-[(3R)-1-[(2-fluoro-6-methylphenyl)methyl]piperidin-3-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;2-[3-(2-chloro-4-pyridinyl)-1H-indazol-5-yl]-5-[(3R)-1-[(2-fluoro-6-methylphenyl)methyl]piperidin-3-yl]-1,3,4-oxadiazole has a molecular weight of 1030.03 g/mol, XLogP of 13.08, 10 rotatable bonds, 2 hydrogen bond donors, and 13 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;2-[3-(2-chloro-4-pyridinyl)-1H-indazol-5-yl]-5-[(3R)-1-[(2-fluoro-6-methylphenyl)methyl]piperidin-3-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 161120788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).