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

C25H24ClN5O5S — CID 68616338

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

[1-[[3-(5-chlorothiophen-2-yl)-1,2-oxazol-5-yl]methyl]-2-[(1-cyclopropylpiperidin-4-yl)carbamoyl]benzimidazol-5-yl] hydrogen carbonate (PubChem CID 68616338) has the molecular formula C25H24ClN5O5S and a molecular weight of 542.02 g/mol. Its IUPAC name is [1-[[3-(5-chlorothiophen-2-yl)-1,2-oxazol-5-yl]methyl]-2-[(1-cyclopropylpiperidin-4-yl)carbamoyl]benzimidazol-5-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [1-[[3-(5-chlorothiophen-2-yl)-1,2-oxazol-5-yl]methyl]-2-[(1-cyclopropylpiperidin-4-yl)carbamoyl]benzimidazol-5-yl] hydrogen carbonate
• PubChem CID: 68616338
• Molecular Formula: C25H24ClN5O5S
• Molecular Weight: 542.02 g/mol
• Exact Mass: 541.12
• IUPAC Name: [1-[[3-(5-chlorothiophen-2-yl)-1,2-oxazol-5-yl]methyl]-2-[(1-cyclopropylpiperidin-4-yl)carbamoyl]benzimidazol-5-yl] hydrogen carbonate
• SMILES: O=C(O)Oc1ccc2c(c1)nc(C(=O)NC1CCN(C3CC3)CC1)n2Cc1cc(-c2ccc(Cl)s2)no1
• InChI: InChI=1S/C25H24ClN5O5S/c26-22-6-5-21(37-22)19-12-17(36-29-19)13-31-20-4-3-16(35-25(33)34)11-18(20)28-23(31)24(32)27-14-7-9-30(10-8-14)15-1-2-15/h3-6,11-12,14-15H,1-2,7-10,13H2,(H,27,32)(H,33,34)
• InChIKey: YZJSGDHTWOMHDV-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 122.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.02
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [1-[[3-(5-chlorothiophen-2-yl)-1,2-oxazol-5-yl]methyl]-2-[(1-cyclopropylpiperidin-4-yl)carbamoyl]benzimidazol-5-yl] hydrogen carbonate (CID 68616338) is [1-[[3-(5-chlorothiophen-2-yl)-1,2-oxazol-5-yl]methyl]-2-[(1-cyclopropylpiperidin-4-yl)carbamoyl]benzimidazol-5-yl] hydrogen carbonate.

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

The canonical SMILES for [1-[[3-(5-chlorothiophen-2-yl)-1,2-oxazol-5-yl]methyl]-2-[(1-cyclopropylpiperidin-4-yl)carbamoyl]benzimidazol-5-yl] hydrogen carbonate is O=C(O)Oc1ccc2c(c1)nc(C(=O)NC1CCN(C3CC3)CC1)n2Cc1cc(-c2ccc(Cl)s2)no1.

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

The InChIKey is YZJSGDHTWOMHDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5O5S/c26-22-6-5-21(37-22)19-12-17(36-29-19)13-31-20-4-3-16(35-25(33)34)11-18(20)28-23(31)24(32)27-14-7-9-30(10-8-14)15-1-2-15/h3-6,11-12,14-15H,1-2,7-10,13H2,(H,27,32)(H,33,34).

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

[1-[[3-(5-chlorothiophen-2-yl)-1,2-oxazol-5-yl]methyl]-2-[(1-cyclopropylpiperidin-4-yl)carbamoyl]benzimidazol-5-yl] hydrogen carbonate has a molecular weight of 542.02 g/mol, XLogP of 4.87, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[3-(5-chlorothiophen-2-yl)-1,2-oxazol-5-yl]methyl]-2-[(1-cyclopropylpiperidin-4-yl)carbamoyl]benzimidazol-5-yl] hydrogen carbonate is sourced from PubChem (CID 68616338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).