[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-cyclopropylpiperidin-4-yl)carbamoyl]benzimidazol-5-yl] methyl carbonate

C26H26ClN5O5S — CID 68616858

About [1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-cyclopropylpiperidin-4-yl)carbamoyl]benzimidazol-5-yl] methyl carbonate

[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-cyclopropylpiperidin-4-yl)carbamoyl]benzimidazol-5-yl] methyl carbonate (PubChem CID 68616858) has the molecular formula C26H26ClN5O5S and a molecular weight of 556.04 g/mol. Its IUPAC name is [1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-cyclopropylpiperidin-4-yl)carbamoyl]benzimidazol-5-yl] methyl carbonate.

Molecular Properties

• Compound Name: [1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-cyclopropylpiperidin-4-yl)carbamoyl]benzimidazol-5-yl] methyl carbonate
• PubChem CID: 68616858
• Molecular Formula: C26H26ClN5O5S
• Molecular Weight: 556.04 g/mol
• Exact Mass: 555.13
• IUPAC Name: [1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-cyclopropylpiperidin-4-yl)carbamoyl]benzimidazol-5-yl] methyl carbonate
• SMILES: COC(=O)Oc1ccc2c(c1)nc(C(=O)NC1CCN(C3CC3)CC1)n2Cc1cc(-c2ccc(Cl)s2)on1
• InChI: InChI=1S/C26H26ClN5O5S/c1-35-26(34)36-18-4-5-20-19(13-18)29-24(25(33)28-15-8-10-31(11-9-15)17-2-3-17)32(20)14-16-12-21(37-30-16)22-6-7-23(27)38-22/h4-7,12-13,15,17H,2-3,8-11,14H2,1H3,(H,28,33)
• InChIKey: AVGZCBIHKQWXID-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 111.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.04
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-cyclopropylpiperidin-4-yl)carbamoyl]benzimidazol-5-yl] methyl carbonate?

The IUPAC name of [1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-cyclopropylpiperidin-4-yl)carbamoyl]benzimidazol-5-yl] methyl carbonate (CID 68616858) is [1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-cyclopropylpiperidin-4-yl)carbamoyl]benzimidazol-5-yl] methyl carbonate.

What is the SMILES notation for [1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-cyclopropylpiperidin-4-yl)carbamoyl]benzimidazol-5-yl] methyl carbonate?

The canonical SMILES for [1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-cyclopropylpiperidin-4-yl)carbamoyl]benzimidazol-5-yl] methyl carbonate is COC(=O)Oc1ccc2c(c1)nc(C(=O)NC1CCN(C3CC3)CC1)n2Cc1cc(-c2ccc(Cl)s2)on1.

What is the InChIKey of [1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-cyclopropylpiperidin-4-yl)carbamoyl]benzimidazol-5-yl] methyl carbonate?

The InChIKey is AVGZCBIHKQWXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN5O5S/c1-35-26(34)36-18-4-5-20-19(13-18)29-24(25(33)28-15-8-10-31(11-9-15)17-2-3-17)32(20)14-16-12-21(37-30-16)22-6-7-23(27)38-22/h4-7,12-13,15,17H,2-3,8-11,14H2,1H3,(H,28,33).

What are the key properties of [1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-cyclopropylpiperidin-4-yl)carbamoyl]benzimidazol-5-yl] methyl carbonate?

[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-cyclopropylpiperidin-4-yl)carbamoyl]benzimidazol-5-yl] methyl carbonate has a molecular weight of 556.04 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-cyclopropylpiperidin-4-yl)carbamoyl]benzimidazol-5-yl] methyl carbonate is sourced from PubChem (CID 68616858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).