[3-(1,3-benzoxazol-2-yl)-3-oxopropyl] N-(3-cyclohexyl-1-oxo-1-piperidin-1-ylpropan-2-yl)carbamate

C25H33N3O5 — CID 90687961

About [3-(1,3-benzoxazol-2-yl)-3-oxopropyl] N-(3-cyclohexyl-1-oxo-1-piperidin-1-ylpropan-2-yl)carbamate

[3-(1,3-benzoxazol-2-yl)-3-oxopropyl] N-(3-cyclohexyl-1-oxo-1-piperidin-1-ylpropan-2-yl)carbamate (PubChem CID 90687961) has the molecular formula C25H33N3O5 and a molecular weight of 455.56 g/mol. Its IUPAC name is [3-(1,3-benzoxazol-2-yl)-3-oxopropyl] N-(3-cyclohexyl-1-oxo-1-piperidin-1-ylpropan-2-yl)carbamate.

Molecular Properties

• Compound Name: [3-(1,3-benzoxazol-2-yl)-3-oxopropyl] N-(3-cyclohexyl-1-oxo-1-piperidin-1-ylpropan-2-yl)carbamate
• PubChem CID: 90687961
• Molecular Formula: C25H33N3O5
• Molecular Weight: 455.56 g/mol
• Exact Mass: 455.24
• IUPAC Name: [3-(1,3-benzoxazol-2-yl)-3-oxopropyl] N-(3-cyclohexyl-1-oxo-1-piperidin-1-ylpropan-2-yl)carbamate
• SMILES: O=C(NC(CC1CCCCC1)C(=O)N1CCCCC1)OCCC(=O)c1nc2ccccc2o1
• InChI: InChI=1S/C25H33N3O5/c29-21(23-26-19-11-5-6-12-22(19)33-23)13-16-32-25(31)27-20(17-18-9-3-1-4-10-18)24(30)28-14-7-2-8-15-28/h5-6,11-12,18,20H,1-4,7-10,13-17H2,(H,27,31)
• InChIKey: SSRUNSWALFGUPL-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 101.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.56
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [3-(1,3-benzoxazol-2-yl)-3-oxopropyl] N-(3-cyclohexyl-1-oxo-1-piperidin-1-ylpropan-2-yl)carbamate?

The IUPAC name of [3-(1,3-benzoxazol-2-yl)-3-oxopropyl] N-(3-cyclohexyl-1-oxo-1-piperidin-1-ylpropan-2-yl)carbamate (CID 90687961) is [3-(1,3-benzoxazol-2-yl)-3-oxopropyl] N-(3-cyclohexyl-1-oxo-1-piperidin-1-ylpropan-2-yl)carbamate.

What is the SMILES notation for [3-(1,3-benzoxazol-2-yl)-3-oxopropyl] N-(3-cyclohexyl-1-oxo-1-piperidin-1-ylpropan-2-yl)carbamate?

The canonical SMILES for [3-(1,3-benzoxazol-2-yl)-3-oxopropyl] N-(3-cyclohexyl-1-oxo-1-piperidin-1-ylpropan-2-yl)carbamate is O=C(NC(CC1CCCCC1)C(=O)N1CCCCC1)OCCC(=O)c1nc2ccccc2o1.

What is the InChIKey of [3-(1,3-benzoxazol-2-yl)-3-oxopropyl] N-(3-cyclohexyl-1-oxo-1-piperidin-1-ylpropan-2-yl)carbamate?

The InChIKey is SSRUNSWALFGUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O5/c29-21(23-26-19-11-5-6-12-22(19)33-23)13-16-32-25(31)27-20(17-18-9-3-1-4-10-18)24(30)28-14-7-2-8-15-28/h5-6,11-12,18,20H,1-4,7-10,13-17H2,(H,27,31).

What are the key properties of [3-(1,3-benzoxazol-2-yl)-3-oxopropyl] N-(3-cyclohexyl-1-oxo-1-piperidin-1-ylpropan-2-yl)carbamate?

[3-(1,3-benzoxazol-2-yl)-3-oxopropyl] N-(3-cyclohexyl-1-oxo-1-piperidin-1-ylpropan-2-yl)carbamate has a molecular weight of 455.56 g/mol, XLogP of 4.48, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(1,3-benzoxazol-2-yl)-3-oxopropyl] N-(3-cyclohexyl-1-oxo-1-piperidin-1-ylpropan-2-yl)carbamate is sourced from PubChem (CID 90687961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).