5-[[4-[(2S)-2-(4-cyano-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-4-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-d][1,3]thiazole-2-carboxylic acid

C30H26FN5O5S — CID 168854841

About 5-[[4-[(2S)-2-(4-cyano-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-4-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-d][1,3]thiazole-2-carboxylic acid

5-[[4-[(2S)-2-(4-cyano-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-4-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-d][1,3]thiazole-2-carboxylic acid (PubChem CID 168854841) has the molecular formula C30H26FN5O5S and a molecular weight of 587.63 g/mol. Its IUPAC name is 5-[[4-[(2S)-2-(4-cyano-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-4-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-d][1,3]thiazole-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[4-[(2S)-2-(4-cyano-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-4-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-d][1,3]thiazole-2-carboxylic acid
• PubChem CID: 168854841
• Molecular Formula: C30H26FN5O5S
• Molecular Weight: 587.63 g/mol
• Exact Mass: 587.16
• IUPAC Name: 5-[[4-[(2S)-2-(4-cyano-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-4-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-d][1,3]thiazole-2-carboxylic acid
• SMILES: C[C@]1(c2ccc(C#N)cc2F)Oc2cccc(C3=CCN(Cc4nc5sc(C(=O)O)nc5n4C[C@@H]4CCO4)CC3)c2O1
• InChI: InChI=1S/C30H26FN5O5S/c1-30(21-6-5-17(14-32)13-22(21)31)40-23-4-2-3-20(25(23)41-30)18-7-10-35(11-8-18)16-24-33-27-26(34-28(42-27)29(37)38)36(24)15-19-9-12-39-19/h2-7,13,19H,8-12,15-16H2,1H3,(H,37,38)/t19-,30-/m0/s1
• InChIKey: NDYKQQWFXBYVST-ADSBAMQRSA-N
• XLogP: 4.92
• TPSA: 122.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.63
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(2S)-2-(4-cyano-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-4-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-d][1,3]thiazole-2-carboxylic acid?

The IUPAC name of 5-[[4-[(2S)-2-(4-cyano-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-4-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-d][1,3]thiazole-2-carboxylic acid (CID 168854841) is 5-[[4-[(2S)-2-(4-cyano-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-4-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-d][1,3]thiazole-2-carboxylic acid.

What is the SMILES notation for 5-[[4-[(2S)-2-(4-cyano-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-4-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-d][1,3]thiazole-2-carboxylic acid?

The canonical SMILES for 5-[[4-[(2S)-2-(4-cyano-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-4-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-d][1,3]thiazole-2-carboxylic acid is C[C@]1(c2ccc(C#N)cc2F)Oc2cccc(C3=CCN(Cc4nc5sc(C(=O)O)nc5n4C[C@@H]4CCO4)CC3)c2O1.

What is the InChIKey of 5-[[4-[(2S)-2-(4-cyano-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-4-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-d][1,3]thiazole-2-carboxylic acid?

The InChIKey is NDYKQQWFXBYVST-ADSBAMQRSA-N. The full InChI is InChI=1S/C30H26FN5O5S/c1-30(21-6-5-17(14-32)13-22(21)31)40-23-4-2-3-20(25(23)41-30)18-7-10-35(11-8-18)16-24-33-27-26(34-28(42-27)29(37)38)36(24)15-19-9-12-39-19/h2-7,13,19H,8-12,15-16H2,1H3,(H,37,38)/t19-,30-/m0/s1.

What are the key properties of 5-[[4-[(2S)-2-(4-cyano-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-4-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-d][1,3]thiazole-2-carboxylic acid?

5-[[4-[(2S)-2-(4-cyano-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-4-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-d][1,3]thiazole-2-carboxylic acid has a molecular weight of 587.63 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[(2S)-2-(4-cyano-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-4-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-d][1,3]thiazole-2-carboxylic acid is sourced from PubChem (CID 168854841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).