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

C25H29N3O4 — CID 155535217

IUPAC6-(1-acetylpiperidin-4-yl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide
SMILESCC(=O)N1CCC(c2ccc3c(c2)oc(=O)n3C(=O)NCCCCc2ccccc2)CC1
InChIInChI=1S/C25H29N3O4/c1-18(29)27-15-12-20(13-16-27)21-10-11-22-23(17-21)32-25(31)28(22)24(30)26-14-6-5-9-19-7-3-2-4-8-19/h2-4,7-8,10-11,17,20H,5-6,9,12-16H2,1H3,(H,26,30)
InChIKeySOSLTYYXGHBKIC-UHFFFAOYSA-N
MW435.52 g/mol
LogP3.90
Rot. Bonds6

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

6-(1-acetylpiperidin-4-yl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide (PubChem CID 155535217) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is 6-(1-acetylpiperidin-4-yl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide.

Molecular Properties

Compound Name6-(1-acetylpiperidin-4-yl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide
PubChem CID155535217
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Name6-(1-acetylpiperidin-4-yl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide
SMILESCC(=O)N1CCC(c2ccc3c(c2)oc(=O)n3C(=O)NCCCCc2ccccc2)CC1
InChIInChI=1S/C25H29N3O4/c1-18(29)27-15-12-20(13-16-27)21-10-11-22-23(17-21)32-25(31)28(22)24(30)26-14-6-5-9-19-7-3-2-4-8-19/h2-4,7-8,10-11,17,20H,5-6,9,12-16H2,1H3,(H,26,30)
InChIKeySOSLTYYXGHBKIC-UHFFFAOYSA-N
XLogP3.90
TPSA84.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 53.90
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 6-(1-acetylpiperidin-4-yl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide?
The IUPAC name of 6-(1-acetylpiperidin-4-yl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide (CID 155535217) is 6-(1-acetylpiperidin-4-yl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide.
What is the SMILES notation for 6-(1-acetylpiperidin-4-yl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide?
The canonical SMILES for 6-(1-acetylpiperidin-4-yl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide is CC(=O)N1CCC(c2ccc3c(c2)oc(=O)n3C(=O)NCCCCc2ccccc2)CC1.
What is the InChIKey of 6-(1-acetylpiperidin-4-yl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide?
The InChIKey is SOSLTYYXGHBKIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-18(29)27-15-12-20(13-16-27)21-10-11-22-23(17-21)32-25(31)28(22)24(30)26-14-6-5-9-19-7-3-2-4-8-19/h2-4,7-8,10-11,17,20H,5-6,9,12-16H2,1H3,(H,26,30).
What are the key properties of 6-(1-acetylpiperidin-4-yl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide?
6-(1-acetylpiperidin-4-yl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide has a molecular weight of 435.52 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-acetylpiperidin-4-yl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide is sourced from PubChem (CID 155535217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).