2-[[4-[2-(3,5-dichloro-2-pyridinyl)-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylic acid

C28H26Cl2N4O5S — CID 174266514

About 2-[[4-[2-(3,5-dichloro-2-pyridinyl)-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylic acid

2-[[4-[2-(3,5-dichloro-2-pyridinyl)-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylic acid (PubChem CID 174266514) has the molecular formula C28H26Cl2N4O5S and a molecular weight of 601.51 g/mol. Its IUPAC name is 2-[[4-[2-(3,5-dichloro-2-pyridinyl)-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[2-(3,5-dichloro-2-pyridinyl)-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylic acid
• PubChem CID: 174266514
• Molecular Formula: C28H26Cl2N4O5S
• Molecular Weight: 601.51 g/mol
• Exact Mass: 600.10
• IUPAC Name: 2-[[4-[2-(3,5-dichloro-2-pyridinyl)-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylic acid
• SMILES: O=C(O)c1cc2c(nc(CN3CCC(c4cccc5c4OC(c4ncc(Cl)cc4Cl)O5)CC3)n2C[C@@H]2CCO2)s1
• InChI: InChI=1S/C28H26Cl2N4O5S/c29-16-10-19(30)24(31-12-16)28-38-21-3-1-2-18(25(21)39-28)15-4-7-33(8-5-15)14-23-32-26-20(11-22(40-26)27(35)36)34(23)13-17-6-9-37-17/h1-3,10-12,15,17,28H,4-9,13-14H2,(H,35,36)/t17-,28?/m0/s1
• InChIKey: KRRHMCMYWPNCPA-FQSKIORSSA-N
• XLogP: 6.14
• TPSA: 98.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.51
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(3,5-dichloro-2-pyridinyl)-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylic acid?

The IUPAC name of 2-[[4-[2-(3,5-dichloro-2-pyridinyl)-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylic acid (CID 174266514) is 2-[[4-[2-(3,5-dichloro-2-pyridinyl)-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[2-(3,5-dichloro-2-pyridinyl)-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-[2-(3,5-dichloro-2-pyridinyl)-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylic acid is O=C(O)c1cc2c(nc(CN3CCC(c4cccc5c4OC(c4ncc(Cl)cc4Cl)O5)CC3)n2C[C@@H]2CCO2)s1.

What is the InChIKey of 2-[[4-[2-(3,5-dichloro-2-pyridinyl)-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylic acid?

The InChIKey is KRRHMCMYWPNCPA-FQSKIORSSA-N. The full InChI is InChI=1S/C28H26Cl2N4O5S/c29-16-10-19(30)24(31-12-16)28-38-21-3-1-2-18(25(21)39-28)15-4-7-33(8-5-15)14-23-32-26-20(11-22(40-26)27(35)36)34(23)13-17-6-9-37-17/h1-3,10-12,15,17,28H,4-9,13-14H2,(H,35,36)/t17-,28?/m0/s1.

What are the key properties of 2-[[4-[2-(3,5-dichloro-2-pyridinyl)-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylic acid?

2-[[4-[2-(3,5-dichloro-2-pyridinyl)-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylic acid has a molecular weight of 601.51 g/mol, XLogP of 6.14, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-(3,5-dichloro-2-pyridinyl)-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylic acid is sourced from PubChem (CID 174266514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).