3-[2-[(2R)-6-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-6-azaspiro[2.5]octan-2-yl]-3-[[(2R)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2H-1,2,4-oxadiazole-5-thione

C33H31ClN6O4S — CID 178060400

About 3-[2-[(2R)-6-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-6-azaspiro[2.5]octan-2-yl]-3-[[(2R)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2H-1,2,4-oxadiazole-5-thione

3-[2-[(2R)-6-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-6-azaspiro[2.5]octan-2-yl]-3-[[(2R)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2H-1,2,4-oxadiazole-5-thione (PubChem CID 178060400) has the molecular formula C33H31ClN6O4S and a molecular weight of 643.17 g/mol. Its IUPAC name is 3-[2-[(2R)-6-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-6-azaspiro[2.5]octan-2-yl]-3-[[(2R)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2H-1,2,4-oxadiazole-5-thione.

Molecular Properties

• Compound Name: 3-[2-[(2R)-6-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-6-azaspiro[2.5]octan-2-yl]-3-[[(2R)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2H-1,2,4-oxadiazole-5-thione
• PubChem CID: 178060400
• Molecular Formula: C33H31ClN6O4S
• Molecular Weight: 643.17 g/mol
• Exact Mass: 642.18
• IUPAC Name: 3-[2-[(2R)-6-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-6-azaspiro[2.5]octan-2-yl]-3-[[(2R)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2H-1,2,4-oxadiazole-5-thione
• SMILES: C[C@]1(c2ccc(Cl)cn2)Oc2cccc(N3CCC4(CC3)C[C@H]4c3nc4ccc(-c5nc(=S)o[nH]5)cc4n3C[C@H]3CCO3)c2O1
• InChI: InChI=1S/C33H31ClN6O4S/c1-32(27-8-6-20(34)17-35-27)42-26-4-2-3-24(28(26)43-32)39-12-10-33(11-13-39)16-22(33)30-36-23-7-5-19(29-37-31(45)44-38-29)15-25(23)40(30)18-21-9-14-41-21/h2-8,15,17,21-22H,9-14,16,18H2,1H3,(H,37,38,45)/t21-,22+,32+/m1/s1
• InChIKey: LTEPBMVEHRFASQ-WPLOMWCUSA-N
• XLogP: 7.00
• TPSA: 103.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.17
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2R)-6-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-6-azaspiro[2.5]octan-2-yl]-3-[[(2R)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2H-1,2,4-oxadiazole-5-thione?

The IUPAC name of 3-[2-[(2R)-6-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-6-azaspiro[2.5]octan-2-yl]-3-[[(2R)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2H-1,2,4-oxadiazole-5-thione (CID 178060400) is 3-[2-[(2R)-6-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-6-azaspiro[2.5]octan-2-yl]-3-[[(2R)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2H-1,2,4-oxadiazole-5-thione.

What is the SMILES notation for 3-[2-[(2R)-6-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-6-azaspiro[2.5]octan-2-yl]-3-[[(2R)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2H-1,2,4-oxadiazole-5-thione?

The canonical SMILES for 3-[2-[(2R)-6-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-6-azaspiro[2.5]octan-2-yl]-3-[[(2R)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2H-1,2,4-oxadiazole-5-thione is C[C@]1(c2ccc(Cl)cn2)Oc2cccc(N3CCC4(CC3)C[C@H]4c3nc4ccc(-c5nc(=S)o[nH]5)cc4n3C[C@H]3CCO3)c2O1.

What is the InChIKey of 3-[2-[(2R)-6-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-6-azaspiro[2.5]octan-2-yl]-3-[[(2R)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2H-1,2,4-oxadiazole-5-thione?

The InChIKey is LTEPBMVEHRFASQ-WPLOMWCUSA-N. The full InChI is InChI=1S/C33H31ClN6O4S/c1-32(27-8-6-20(34)17-35-27)42-26-4-2-3-24(28(26)43-32)39-12-10-33(11-13-39)16-22(33)30-36-23-7-5-19(29-37-31(45)44-38-29)15-25(23)40(30)18-21-9-14-41-21/h2-8,15,17,21-22H,9-14,16,18H2,1H3,(H,37,38,45)/t21-,22+,32+/m1/s1.

What are the key properties of 3-[2-[(2R)-6-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-6-azaspiro[2.5]octan-2-yl]-3-[[(2R)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2H-1,2,4-oxadiazole-5-thione?

3-[2-[(2R)-6-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-6-azaspiro[2.5]octan-2-yl]-3-[[(2R)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2H-1,2,4-oxadiazole-5-thione has a molecular weight of 643.17 g/mol, XLogP of 7.00, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(2R)-6-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-6-azaspiro[2.5]octan-2-yl]-3-[[(2R)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2H-1,2,4-oxadiazole-5-thione is sourced from PubChem (CID 178060400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).