5-[2-[(2R)-6-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-6-azaspiro[2.5]octan-2-yl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-ol

C33H34ClFN6O6S — CID 178060443

About 5-[2-[(2R)-6-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-6-azaspiro[2.5]octan-2-yl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-ol

5-[2-[(2R)-6-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-6-azaspiro[2.5]octan-2-yl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-ol (PubChem CID 178060443) has the molecular formula C33H34ClFN6O6S and a molecular weight of 697.19 g/mol. Its IUPAC name is 5-[2-[(2R)-6-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-6-azaspiro[2.5]octan-2-yl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-ol.

Molecular Properties

• Compound Name: 5-[2-[(2R)-6-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-6-azaspiro[2.5]octan-2-yl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-ol
• PubChem CID: 178060443
• Molecular Formula: C33H34ClFN6O6S
• Molecular Weight: 697.19 g/mol
• Exact Mass: 696.19
• IUPAC Name: 5-[2-[(2R)-6-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-6-azaspiro[2.5]octan-2-yl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-ol
• SMILES: CC1(c2ccc(Cl)cn2)Oc2cccc(N3CCC4(CC3)C[C@H]4c3nc4c(F)cc(N5CC(O)NS5(=O)=O)cc4n3C[C@@H]3CCO3)c2O1
• InChI: InChI=1S/C33H34ClFN6O6S/c1-32(27-6-5-19(34)16-36-27)46-26-4-2-3-24(30(26)47-32)39-10-8-33(9-11-39)15-22(33)31-37-29-23(35)13-20(41-18-28(42)38-48(41,43)44)14-25(29)40(31)17-21-7-12-45-21/h2-6,13-14,16,21-22,28,38,42H,7-12,15,17-18H2,1H3/t21-,22-,28?,32?/m0/s1
• InChIKey: IIPJHXUPNRPYLW-FLMIQSTHSA-N
• XLogP: 4.40
• TPSA: 131.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	697.19
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2R)-6-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-6-azaspiro[2.5]octan-2-yl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-ol?

The IUPAC name of 5-[2-[(2R)-6-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-6-azaspiro[2.5]octan-2-yl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-ol (CID 178060443) is 5-[2-[(2R)-6-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-6-azaspiro[2.5]octan-2-yl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-ol.

What is the SMILES notation for 5-[2-[(2R)-6-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-6-azaspiro[2.5]octan-2-yl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-ol?

The canonical SMILES for 5-[2-[(2R)-6-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-6-azaspiro[2.5]octan-2-yl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-ol is CC1(c2ccc(Cl)cn2)Oc2cccc(N3CCC4(CC3)C[C@H]4c3nc4c(F)cc(N5CC(O)NS5(=O)=O)cc4n3C[C@@H]3CCO3)c2O1.

What is the InChIKey of 5-[2-[(2R)-6-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-6-azaspiro[2.5]octan-2-yl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-ol?

The InChIKey is IIPJHXUPNRPYLW-FLMIQSTHSA-N. The full InChI is InChI=1S/C33H34ClFN6O6S/c1-32(27-6-5-19(34)16-36-27)46-26-4-2-3-24(30(26)47-32)39-10-8-33(9-11-39)15-22(33)31-37-29-23(35)13-20(41-18-28(42)38-48(41,43)44)14-25(29)40(31)17-21-7-12-45-21/h2-6,13-14,16,21-22,28,38,42H,7-12,15,17-18H2,1H3/t21-,22-,28?,32?/m0/s1.

What are the key properties of 5-[2-[(2R)-6-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-6-azaspiro[2.5]octan-2-yl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-ol?

5-[2-[(2R)-6-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-6-azaspiro[2.5]octan-2-yl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-ol has a molecular weight of 697.19 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(2R)-6-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-6-azaspiro[2.5]octan-2-yl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-ol is sourced from PubChem (CID 178060443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).