2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]-1,3-benzothiazol-4-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid

C32H30ClFN4O3S — CID 175517537

About 2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]-1,3-benzothiazol-4-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid

2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]-1,3-benzothiazol-4-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (PubChem CID 175517537) has the molecular formula C32H30ClFN4O3S and a molecular weight of 605.14 g/mol. Its IUPAC name is 2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]-1,3-benzothiazol-4-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]-1,3-benzothiazol-4-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
• PubChem CID: 175517537
• Molecular Formula: C32H30ClFN4O3S
• Molecular Weight: 605.14 g/mol
• Exact Mass: 604.17
• IUPAC Name: 2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]-1,3-benzothiazol-4-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
• SMILES: O=C(O)c1ccc2nc(CN3CCC(c4cccc5sc(Cc6ccc(Cl)cc6F)nc45)CC3)n(CC3CCO3)c2c1
• InChI: InChI=1S/C32H30ClFN4O3S/c33-22-6-4-20(25(34)16-22)15-30-36-31-24(2-1-3-28(31)42-30)19-8-11-37(12-9-19)18-29-35-26-7-5-21(32(39)40)14-27(26)38(29)17-23-10-13-41-23/h1-7,14,16,19,23H,8-13,15,17-18H2,(H,39,40)
• InChIKey: OVUJHXYEIJDNMD-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 80.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.14
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]-1,3-benzothiazol-4-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]-1,3-benzothiazol-4-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (CID 175517537) is 2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]-1,3-benzothiazol-4-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]-1,3-benzothiazol-4-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]-1,3-benzothiazol-4-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(CN3CCC(c4cccc5sc(Cc6ccc(Cl)cc6F)nc45)CC3)n(CC3CCO3)c2c1.

What is the InChIKey of 2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]-1,3-benzothiazol-4-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The InChIKey is OVUJHXYEIJDNMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClFN4O3S/c33-22-6-4-20(25(34)16-22)15-30-36-31-24(2-1-3-28(31)42-30)19-8-11-37(12-9-19)18-29-35-26-7-5-21(32(39)40)14-27(26)38(29)17-23-10-13-41-23/h1-7,14,16,19,23H,8-13,15,17-18H2,(H,39,40).

What are the key properties of 2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]-1,3-benzothiazol-4-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]-1,3-benzothiazol-4-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid has a molecular weight of 605.14 g/mol, XLogP of 6.90, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]-1,3-benzothiazol-4-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 175517537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).