2-hydroxyethyl 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]benzimidazole-4-carboxylate

C27H30ClN5O5S — CID 67012776

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

2-hydroxyethyl 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]benzimidazole-4-carboxylate (PubChem CID 67012776) has the molecular formula C27H30ClN5O5S and a molecular weight of 572.09 g/mol. Its IUPAC name is 2-hydroxyethyl 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]benzimidazole-4-carboxylate.

Molecular Properties

• Compound Name: 2-hydroxyethyl 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]benzimidazole-4-carboxylate
• PubChem CID: 67012776
• Molecular Formula: C27H30ClN5O5S
• Molecular Weight: 572.09 g/mol
• Exact Mass: 571.17
• IUPAC Name: 2-hydroxyethyl 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]benzimidazole-4-carboxylate
• SMILES: CC(C)N1CCC(NC(=O)c2nc3c(C(=O)OCCO)cccc3n2Cc2cc(-c3ccc(Cl)s3)on2)CC1
• InChI: InChI=1S/C27H30ClN5O5S/c1-16(2)32-10-8-17(9-11-32)29-26(35)25-30-24-19(27(36)37-13-12-34)4-3-5-20(24)33(25)15-18-14-21(38-31-18)22-6-7-23(28)39-22/h3-7,14,16-17,34H,8-13,15H2,1-2H3,(H,29,35)
• InChIKey: HBCVCIQWVHKFPM-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 122.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.09
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-hydroxyethyl 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]benzimidazole-4-carboxylate (CID 67012776) is 2-hydroxyethyl 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]benzimidazole-4-carboxylate.

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

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

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

The InChIKey is HBCVCIQWVHKFPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN5O5S/c1-16(2)32-10-8-17(9-11-32)29-26(35)25-30-24-19(27(36)37-13-12-34)4-3-5-20(24)33(25)15-18-14-21(38-31-18)22-6-7-23(28)39-22/h3-7,14,16-17,34H,8-13,15H2,1-2H3,(H,29,35).

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

2-hydroxyethyl 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]benzimidazole-4-carboxylate has a molecular weight of 572.09 g/mol, XLogP of 4.21, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxyethyl 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]benzimidazole-4-carboxylate is sourced from PubChem (CID 67012776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).