2-oxo-N-(4-phenylbutyl)-6-(1-propan-2-ylpiperidin-4-yl)-1,3-benzoxazole-3-carboxamide

C26H33N3O3 — CID 155536852

IUPAC2-oxo-N-(4-phenylbutyl)-6-(1-propan-2-ylpiperidin-4-yl)-1,3-benzoxazole-3-carboxamide
SMILESCC(C)N1CCC(c2ccc3c(c2)oc(=O)n3C(=O)NCCCCc2ccccc2)CC1
InChIInChI=1S/C26H33N3O3/c1-19(2)28-16-13-21(14-17-28)22-11-12-23-24(18-22)32-26(31)29(23)25(30)27-15-7-6-10-20-8-4-3-5-9-20/h3-5,8-9,11-12,18-19,21H,6-7,10,13-17H2,1-2H3,(H,27,30)
InChIKeyZZXOFQOXEBRMDF-UHFFFAOYSA-N
MW435.57 g/mol
LogP4.76
Rot. Bonds7

About 2-oxo-N-(4-phenylbutyl)-6-(1-propan-2-ylpiperidin-4-yl)-1,3-benzoxazole-3-carboxamide

2-oxo-N-(4-phenylbutyl)-6-(1-propan-2-ylpiperidin-4-yl)-1,3-benzoxazole-3-carboxamide (PubChem CID 155536852) has the molecular formula C26H33N3O3 and a molecular weight of 435.57 g/mol. Its IUPAC name is 2-oxo-N-(4-phenylbutyl)-6-(1-propan-2-ylpiperidin-4-yl)-1,3-benzoxazole-3-carboxamide.

Molecular Properties

Compound Name2-oxo-N-(4-phenylbutyl)-6-(1-propan-2-ylpiperidin-4-yl)-1,3-benzoxazole-3-carboxamide
PubChem CID155536852
Molecular FormulaC26H33N3O3
Molecular Weight435.57 g/mol
Exact Mass435.25
IUPAC Name2-oxo-N-(4-phenylbutyl)-6-(1-propan-2-ylpiperidin-4-yl)-1,3-benzoxazole-3-carboxamide
SMILESCC(C)N1CCC(c2ccc3c(c2)oc(=O)n3C(=O)NCCCCc2ccccc2)CC1
InChIInChI=1S/C26H33N3O3/c1-19(2)28-16-13-21(14-17-28)22-11-12-23-24(18-22)32-26(31)29(23)25(30)27-15-7-6-10-20-8-4-3-5-9-20/h3-5,8-9,11-12,18-19,21H,6-7,10,13-17H2,1-2H3,(H,27,30)
InChIKeyZZXOFQOXEBRMDF-UHFFFAOYSA-N
XLogP4.76
TPSA67.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-N-(4-phenylbutyl)-6-(1-propan-2-ylpiperidin-4-yl)-1,3-benzoxazole-3-carboxamide?
The IUPAC name of 2-oxo-N-(4-phenylbutyl)-6-(1-propan-2-ylpiperidin-4-yl)-1,3-benzoxazole-3-carboxamide (CID 155536852) is 2-oxo-N-(4-phenylbutyl)-6-(1-propan-2-ylpiperidin-4-yl)-1,3-benzoxazole-3-carboxamide.
What is the SMILES notation for 2-oxo-N-(4-phenylbutyl)-6-(1-propan-2-ylpiperidin-4-yl)-1,3-benzoxazole-3-carboxamide?
The canonical SMILES for 2-oxo-N-(4-phenylbutyl)-6-(1-propan-2-ylpiperidin-4-yl)-1,3-benzoxazole-3-carboxamide is CC(C)N1CCC(c2ccc3c(c2)oc(=O)n3C(=O)NCCCCc2ccccc2)CC1.
What is the InChIKey of 2-oxo-N-(4-phenylbutyl)-6-(1-propan-2-ylpiperidin-4-yl)-1,3-benzoxazole-3-carboxamide?
The InChIKey is ZZXOFQOXEBRMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O3/c1-19(2)28-16-13-21(14-17-28)22-11-12-23-24(18-22)32-26(31)29(23)25(30)27-15-7-6-10-20-8-4-3-5-9-20/h3-5,8-9,11-12,18-19,21H,6-7,10,13-17H2,1-2H3,(H,27,30).
What are the key properties of 2-oxo-N-(4-phenylbutyl)-6-(1-propan-2-ylpiperidin-4-yl)-1,3-benzoxazole-3-carboxamide?
2-oxo-N-(4-phenylbutyl)-6-(1-propan-2-ylpiperidin-4-yl)-1,3-benzoxazole-3-carboxamide has a molecular weight of 435.57 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-N-(4-phenylbutyl)-6-(1-propan-2-ylpiperidin-4-yl)-1,3-benzoxazole-3-carboxamide is sourced from PubChem (CID 155536852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).