2-[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]benzimidazole-4-carbonyl]oxyacetic acid

C27H28ClN5O6S — CID 67012662

About 2-[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]benzimidazole-4-carbonyl]oxyacetic acid

2-[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]benzimidazole-4-carbonyl]oxyacetic acid (PubChem CID 67012662) has the molecular formula C27H28ClN5O6S and a molecular weight of 586.07 g/mol. Its IUPAC name is 2-[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]benzimidazole-4-carbonyl]oxyacetic acid.

Molecular Properties

• Compound Name: 2-[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]benzimidazole-4-carbonyl]oxyacetic acid
• PubChem CID: 67012662
• Molecular Formula: C27H28ClN5O6S
• Molecular Weight: 586.07 g/mol
• Exact Mass: 585.14
• IUPAC Name: 2-[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]benzimidazole-4-carbonyl]oxyacetic acid
• SMILES: CC(C)N1CCC(NC(=O)c2nc3c(C(=O)OCC(=O)O)cccc3n2Cc2cc(-c3ccc(Cl)s3)on2)CC1
• InChI: InChI=1S/C27H28ClN5O6S/c1-15(2)32-10-8-16(9-11-32)29-26(36)25-30-24-18(27(37)38-14-23(34)35)4-3-5-19(24)33(25)13-17-12-20(39-31-17)21-6-7-22(28)40-21/h3-7,12,15-16H,8-11,13-14H2,1-2H3,(H,29,36)(H,34,35)
• InChIKey: POWXDMSNMAUQAD-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 139.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.07
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]benzimidazole-4-carbonyl]oxyacetic acid?

The IUPAC name of 2-[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]benzimidazole-4-carbonyl]oxyacetic acid (CID 67012662) is 2-[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]benzimidazole-4-carbonyl]oxyacetic acid.

What is the SMILES notation for 2-[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]benzimidazole-4-carbonyl]oxyacetic acid?

The canonical SMILES for 2-[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]benzimidazole-4-carbonyl]oxyacetic acid is CC(C)N1CCC(NC(=O)c2nc3c(C(=O)OCC(=O)O)cccc3n2Cc2cc(-c3ccc(Cl)s3)on2)CC1.

What is the InChIKey of 2-[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]benzimidazole-4-carbonyl]oxyacetic acid?

The InChIKey is POWXDMSNMAUQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN5O6S/c1-15(2)32-10-8-16(9-11-32)29-26(36)25-30-24-18(27(37)38-14-23(34)35)4-3-5-19(24)33(25)13-17-12-20(39-31-17)21-6-7-22(28)40-21/h3-7,12,15-16H,8-11,13-14H2,1-2H3,(H,29,36)(H,34,35).

What are the key properties of 2-[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]benzimidazole-4-carbonyl]oxyacetic acid?

2-[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]benzimidazole-4-carbonyl]oxyacetic acid has a molecular weight of 586.07 g/mol, XLogP of 4.30, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]benzimidazole-4-carbonyl]oxyacetic acid is sourced from PubChem (CID 67012662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).