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

C24H27N3O4 — CID 155524920

IUPAC6-(1-methyl-2-oxopiperidin-4-yl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide
SMILESCN1CCC(c2ccc3c(c2)oc(=O)n3C(=O)NCCCCc2ccccc2)CC1=O
InChIInChI=1S/C24H27N3O4/c1-26-14-12-19(16-22(26)28)18-10-11-20-21(15-18)31-24(30)27(20)23(29)25-13-6-5-9-17-7-3-2-4-8-17/h2-4,7-8,10-11,15,19H,5-6,9,12-14,16H2,1H3,(H,25,29)
InChIKeyIVIKQHWORKDTET-UHFFFAOYSA-N
MW421.50 g/mol
LogP3.51
Rot. Bonds6

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

6-(1-methyl-2-oxopiperidin-4-yl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide (PubChem CID 155524920) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is 6-(1-methyl-2-oxopiperidin-4-yl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide.

Molecular Properties

Compound Name6-(1-methyl-2-oxopiperidin-4-yl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide
PubChem CID155524920
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Name6-(1-methyl-2-oxopiperidin-4-yl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide
SMILESCN1CCC(c2ccc3c(c2)oc(=O)n3C(=O)NCCCCc2ccccc2)CC1=O
InChIInChI=1S/C24H27N3O4/c1-26-14-12-19(16-22(26)28)18-10-11-20-21(15-18)31-24(30)27(20)23(29)25-13-6-5-9-17-7-3-2-4-8-17/h2-4,7-8,10-11,15,19H,5-6,9,12-14,16H2,1H3,(H,25,29)
InChIKeyIVIKQHWORKDTET-UHFFFAOYSA-N
XLogP3.51
TPSA84.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 53.51
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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Related Compounds

Emd 95885
CID 177328
US10226452, Example 26
CID 118513812
2-(4-{[(2S)-1-[2-(3-methoxy-4-{[(2-methylphenyl)carbamoyl]amino}phenyl)acetyl]-octahydro-1H-indol-2-yl]carbonyl}piperazin-1-yl)acetic acid
CID 23647852
2-(2-oxo-1,3-benzoxazol-3-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 2973944
6-[3-(4-Benzyl-piperidin-1-yl)-prop-1-ynyl]-3H-benzooxazol-2-one
CID 10783792
benzyl 4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate
CID 25264721
methyl 3-[7-[ethyl(methyl)carbamoyl]oxy-2,3-dihydro-1H-indol-3-yl]propanoate;hydrochloride
CID 71459014
methyl 3-[7-[ethyl(methyl)carbamoyl]oxy-2,3-dihydro-1H-indol-3-yl]propanoate
CID 71459015
2-Oxo-N-(4-phenylbutyl)-3(2h)-benzoxazolecarboxamide
CID 101913545
6-(4-Fluorophenyl)-2-oxo-N-(4-phenylbutyl)benzo[d]oxazole-3(2H)-carboxamide
CID 101913546
US10226452, Example 18
CID 118513786
US10226452, Example 23
CID 118513793

Frequently Asked Questions

What is the IUPAC name of 6-(1-methyl-2-oxopiperidin-4-yl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide?
The IUPAC name of 6-(1-methyl-2-oxopiperidin-4-yl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide (CID 155524920) is 6-(1-methyl-2-oxopiperidin-4-yl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide.
What is the SMILES notation for 6-(1-methyl-2-oxopiperidin-4-yl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide?
The canonical SMILES for 6-(1-methyl-2-oxopiperidin-4-yl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide is CN1CCC(c2ccc3c(c2)oc(=O)n3C(=O)NCCCCc2ccccc2)CC1=O.
What is the InChIKey of 6-(1-methyl-2-oxopiperidin-4-yl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide?
The InChIKey is IVIKQHWORKDTET-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-26-14-12-19(16-22(26)28)18-10-11-20-21(15-18)31-24(30)27(20)23(29)25-13-6-5-9-17-7-3-2-4-8-17/h2-4,7-8,10-11,15,19H,5-6,9,12-14,16H2,1H3,(H,25,29).
What are the key properties of 6-(1-methyl-2-oxopiperidin-4-yl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide?
6-(1-methyl-2-oxopiperidin-4-yl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide has a molecular weight of 421.50 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-methyl-2-oxopiperidin-4-yl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide is sourced from PubChem (CID 155524920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).