2-[[(1R,6S)-6-[6-(1,3-benzothiazol-2-ylmethoxy)-2-pyridinyl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C32H31N5O4S — CID 162737508

About 2-[[(1R,6S)-6-[6-(1,3-benzothiazol-2-ylmethoxy)-2-pyridinyl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[[(1R,6S)-6-[6-(1,3-benzothiazol-2-ylmethoxy)-2-pyridinyl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 162737508) has the molecular formula C32H31N5O4S and a molecular weight of 581.70 g/mol. Its IUPAC name is 2-[[(1R,6S)-6-[6-(1,3-benzothiazol-2-ylmethoxy)-2-pyridinyl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[(1R,6S)-6-[6-(1,3-benzothiazol-2-ylmethoxy)-2-pyridinyl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 162737508
• Molecular Formula: C32H31N5O4S
• Molecular Weight: 581.70 g/mol
• Exact Mass: 581.21
• IUPAC Name: 2-[[(1R,6S)-6-[6-(1,3-benzothiazol-2-ylmethoxy)-2-pyridinyl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: O=C(O)c1ccc2nc(CN3CC[C@@]4(c5cccc(OCc6nc7ccccc7s6)n5)C[C@H]4C3)n(C[C@@H]3CCO3)c2c1
• InChI: InChI=1S/C32H31N5O4S/c38-31(39)20-8-9-23-25(14-20)37(17-22-10-13-40-22)28(33-23)18-36-12-11-32(15-21(32)16-36)27-6-3-7-29(35-27)41-19-30-34-24-4-1-2-5-26(24)42-30/h1-9,14,21-22H,10-13,15-19H2,(H,38,39)/t21-,22-,32+/m0/s1
• InChIKey: WJWRCQKDGOLEGK-DRSMIVCTSA-N
• XLogP: 5.27
• TPSA: 102.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.70
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,6S)-6-[6-(1,3-benzothiazol-2-ylmethoxy)-2-pyridinyl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[(1R,6S)-6-[6-(1,3-benzothiazol-2-ylmethoxy)-2-pyridinyl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 162737508) is 2-[[(1R,6S)-6-[6-(1,3-benzothiazol-2-ylmethoxy)-2-pyridinyl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[(1R,6S)-6-[6-(1,3-benzothiazol-2-ylmethoxy)-2-pyridinyl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[(1R,6S)-6-[6-(1,3-benzothiazol-2-ylmethoxy)-2-pyridinyl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(CN3CC[C@@]4(c5cccc(OCc6nc7ccccc7s6)n5)C[C@H]4C3)n(C[C@@H]3CCO3)c2c1.

What is the InChIKey of 2-[[(1R,6S)-6-[6-(1,3-benzothiazol-2-ylmethoxy)-2-pyridinyl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The InChIKey is WJWRCQKDGOLEGK-DRSMIVCTSA-N. The full InChI is InChI=1S/C32H31N5O4S/c38-31(39)20-8-9-23-25(14-20)37(17-22-10-13-40-22)28(33-23)18-36-12-11-32(15-21(32)16-36)27-6-3-7-29(35-27)41-19-30-34-24-4-1-2-5-26(24)42-30/h1-9,14,21-22H,10-13,15-19H2,(H,38,39)/t21-,22-,32+/m0/s1.

What are the key properties of 2-[[(1R,6S)-6-[6-(1,3-benzothiazol-2-ylmethoxy)-2-pyridinyl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

2-[[(1R,6S)-6-[6-(1,3-benzothiazol-2-ylmethoxy)-2-pyridinyl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 581.70 g/mol, XLogP of 5.27, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1R,6S)-6-[6-(1,3-benzothiazol-2-ylmethoxy)-2-pyridinyl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 162737508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).