3-(4,4-dimethyloxolan-3-yl)-2-[[3-fluoro-4-[6-[(5-methoxy-1,3,4-thiadiazol-2-yl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid

C30H28FN5O5S — CID 175524535

About 3-(4,4-dimethyloxolan-3-yl)-2-[[3-fluoro-4-[6-[(5-methoxy-1,3,4-thiadiazol-2-yl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid

3-(4,4-dimethyloxolan-3-yl)-2-[[3-fluoro-4-[6-[(5-methoxy-1,3,4-thiadiazol-2-yl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 175524535) has the molecular formula C30H28FN5O5S and a molecular weight of 589.65 g/mol. Its IUPAC name is 3-(4,4-dimethyloxolan-3-yl)-2-[[3-fluoro-4-[6-[(5-methoxy-1,3,4-thiadiazol-2-yl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-(4,4-dimethyloxolan-3-yl)-2-[[3-fluoro-4-[6-[(5-methoxy-1,3,4-thiadiazol-2-yl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 175524535
• Molecular Formula: C30H28FN5O5S
• Molecular Weight: 589.65 g/mol
• Exact Mass: 589.18
• IUPAC Name: 3-(4,4-dimethyloxolan-3-yl)-2-[[3-fluoro-4-[6-[(5-methoxy-1,3,4-thiadiazol-2-yl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid
• SMILES: COc1nnc(COc2cccc(-c3ccc(Cc4nc5ccc(C(=O)O)cc5n4C4COCC4(C)C)cc3F)n2)s1
• InChI: InChI=1S/C30H28FN5O5S/c1-30(2)16-40-14-24(30)36-23-13-18(28(37)38)8-10-22(23)32-25(36)12-17-7-9-19(20(31)11-17)21-5-4-6-26(33-21)41-15-27-34-35-29(39-3)42-27/h4-11,13,24H,12,14-16H2,1-3H3,(H,37,38)
• InChIKey: LKTHTMHXXIPLMT-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 121.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.65
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-(4,4-dimethyloxolan-3-yl)-2-[[3-fluoro-4-[6-[(5-methoxy-1,3,4-thiadiazol-2-yl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 3-(4,4-dimethyloxolan-3-yl)-2-[[3-fluoro-4-[6-[(5-methoxy-1,3,4-thiadiazol-2-yl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid (CID 175524535) is 3-(4,4-dimethyloxolan-3-yl)-2-[[3-fluoro-4-[6-[(5-methoxy-1,3,4-thiadiazol-2-yl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 3-(4,4-dimethyloxolan-3-yl)-2-[[3-fluoro-4-[6-[(5-methoxy-1,3,4-thiadiazol-2-yl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 3-(4,4-dimethyloxolan-3-yl)-2-[[3-fluoro-4-[6-[(5-methoxy-1,3,4-thiadiazol-2-yl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid is COc1nnc(COc2cccc(-c3ccc(Cc4nc5ccc(C(=O)O)cc5n4C4COCC4(C)C)cc3F)n2)s1.

What is the InChIKey of 3-(4,4-dimethyloxolan-3-yl)-2-[[3-fluoro-4-[6-[(5-methoxy-1,3,4-thiadiazol-2-yl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid?

The InChIKey is LKTHTMHXXIPLMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN5O5S/c1-30(2)16-40-14-24(30)36-23-13-18(28(37)38)8-10-22(23)32-25(36)12-17-7-9-19(20(31)11-17)21-5-4-6-26(33-21)41-15-27-34-35-29(39-3)42-27/h4-11,13,24H,12,14-16H2,1-3H3,(H,37,38).

What are the key properties of 3-(4,4-dimethyloxolan-3-yl)-2-[[3-fluoro-4-[6-[(5-methoxy-1,3,4-thiadiazol-2-yl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid?

3-(4,4-dimethyloxolan-3-yl)-2-[[3-fluoro-4-[6-[(5-methoxy-1,3,4-thiadiazol-2-yl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 589.65 g/mol, XLogP of 5.56, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4,4-dimethyloxolan-3-yl)-2-[[3-fluoro-4-[6-[(5-methoxy-1,3,4-thiadiazol-2-yl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 175524535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).