2-[[4-[6-[(6-fluoro-1,3-benzothiazol-2-yl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid

C30H29FN6O4S — CID 175442557

About 2-[[4-[6-[(6-fluoro-1,3-benzothiazol-2-yl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid

2-[[4-[6-[(6-fluoro-1,3-benzothiazol-2-yl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (PubChem CID 175442557) has the molecular formula C30H29FN6O4S and a molecular weight of 588.67 g/mol. Its IUPAC name is 2-[[4-[6-[(6-fluoro-1,3-benzothiazol-2-yl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[6-[(6-fluoro-1,3-benzothiazol-2-yl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
• PubChem CID: 175442557
• Molecular Formula: C30H29FN6O4S
• Molecular Weight: 588.67 g/mol
• Exact Mass: 588.20
• IUPAC Name: 2-[[4-[6-[(6-fluoro-1,3-benzothiazol-2-yl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
• SMILES: O=C(O)c1ccc2nc(CN3CCN(c4cccc(OCc5nc6ccc(F)cc6s5)n4)CC3)n(CC3CCO3)c2c1
• InChI: InChI=1S/C30H29FN6O4S/c31-20-5-7-23-25(15-20)42-29(33-23)18-41-28-3-1-2-26(34-28)36-11-9-35(10-12-36)17-27-32-22-6-4-19(30(38)39)14-24(22)37(27)16-21-8-13-40-21/h1-7,14-15,21H,8-13,16-18H2,(H,38,39)
• InChIKey: CIMDXSSNAHYBPS-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 105.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.67
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(6-fluoro-1,3-benzothiazol-2-yl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[4-[6-[(6-fluoro-1,3-benzothiazol-2-yl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (CID 175442557) is 2-[[4-[6-[(6-fluoro-1,3-benzothiazol-2-yl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[6-[(6-fluoro-1,3-benzothiazol-2-yl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-[6-[(6-fluoro-1,3-benzothiazol-2-yl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(CN3CCN(c4cccc(OCc5nc6ccc(F)cc6s5)n4)CC3)n(CC3CCO3)c2c1.

What is the InChIKey of 2-[[4-[6-[(6-fluoro-1,3-benzothiazol-2-yl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The InChIKey is CIMDXSSNAHYBPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN6O4S/c31-20-5-7-23-25(15-20)42-29(33-23)18-41-28-3-1-2-26(34-28)36-11-9-35(10-12-36)17-27-32-22-6-4-19(30(38)39)14-24(22)37(27)16-21-8-13-40-21/h1-7,14-15,21H,8-13,16-18H2,(H,38,39).

What are the key properties of 2-[[4-[6-[(6-fluoro-1,3-benzothiazol-2-yl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

2-[[4-[6-[(6-fluoro-1,3-benzothiazol-2-yl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid has a molecular weight of 588.67 g/mol, XLogP of 4.57, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[6-[(6-fluoro-1,3-benzothiazol-2-yl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 175442557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).