6-benzoyl-3-[(4-phenylpiperidin-1-yl)methyl]-1,3-benzoxazol-2-one

C26H24N2O3 — CID 3064523

IUPAC6-benzoyl-3-[(4-phenylpiperidin-1-yl)methyl]-1,3-benzoxazol-2-one
SMILESO=C(c1ccccc1)c1ccc2c(c1)oc(=O)n2CN1CCC(c2ccccc2)CC1
InChIInChI=1S/C26H24N2O3/c29-25(21-9-5-2-6-10-21)22-11-12-23-24(17-22)31-26(30)28(23)18-27-15-13-20(14-16-27)19-7-3-1-4-8-19/h1-12,17,20H,13-16,18H2
InChIKeyUITMRROVDZOFKO-UHFFFAOYSA-N
MW412.49 g/mol
LogP4.66
Rot. Bonds5

About 6-benzoyl-3-[(4-phenylpiperidin-1-yl)methyl]-1,3-benzoxazol-2-one

6-benzoyl-3-[(4-phenylpiperidin-1-yl)methyl]-1,3-benzoxazol-2-one (PubChem CID 3064523) has the molecular formula C26H24N2O3 and a molecular weight of 412.49 g/mol. Its IUPAC name is 6-benzoyl-3-[(4-phenylpiperidin-1-yl)methyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-benzoyl-3-[(4-phenylpiperidin-1-yl)methyl]-1,3-benzoxazol-2-one
PubChem CID3064523
Molecular FormulaC26H24N2O3
Molecular Weight412.49 g/mol
Exact Mass412.18
IUPAC Name6-benzoyl-3-[(4-phenylpiperidin-1-yl)methyl]-1,3-benzoxazol-2-one
SMILESO=C(c1ccccc1)c1ccc2c(c1)oc(=O)n2CN1CCC(c2ccccc2)CC1
InChIInChI=1S/C26H24N2O3/c29-25(21-9-5-2-6-10-21)22-11-12-23-24(17-22)31-26(30)28(23)18-27-15-13-20(14-16-27)19-7-3-1-4-8-19/h1-12,17,20H,13-16,18H2
InChIKeyUITMRROVDZOFKO-UHFFFAOYSA-N
XLogP4.66
TPSA55.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Emd 95885
CID 177328
3-(1-Piperidinopropyl)-6-propanoyl benzoxazolin-2-one, 6
CID 10313682
6-acetyl-3-(4-(4-(4-fluorophenyl)piperazin-1-yl)butyl)benzo(d)oxazol-2(3H)-one
CID 24763643
2(3H)-Benzoxazolone, 6-benzoyl-3-methyl-
CID 657655
3-[4-[4-(4-Acetylphenyl)piperazin-1-yl]-4-oxobutyl]-1,3-benzoxazol-2-one
CID 8128871
6-[3-(4-Benzylpiperazin-1-yl)propanoyl]-3-methyl-1,3-benzoxazol-2-one
CID 14556336
benzyl 4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate
CID 25264721
US10226452, Example 23
CID 118513793
US10226452, Example 38
CID 118513817
US10226452, Example 37
CID 118513843
3-{2-[4-(4-Fluoro-benzoyl)-piperidin-1-yl]-ethyl}-6-{4-[4-(2-methoxy-phenyl)-piperazin-1-yl]-butyl}-3H-benzooxazol-2-one
CID 19437835
6-acetyl-3-[4-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1,3-benzoxazol-2-one
CID 59629991

Frequently Asked Questions

What is the IUPAC name of 6-benzoyl-3-[(4-phenylpiperidin-1-yl)methyl]-1,3-benzoxazol-2-one?
The IUPAC name of 6-benzoyl-3-[(4-phenylpiperidin-1-yl)methyl]-1,3-benzoxazol-2-one (CID 3064523) is 6-benzoyl-3-[(4-phenylpiperidin-1-yl)methyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-benzoyl-3-[(4-phenylpiperidin-1-yl)methyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 6-benzoyl-3-[(4-phenylpiperidin-1-yl)methyl]-1,3-benzoxazol-2-one is O=C(c1ccccc1)c1ccc2c(c1)oc(=O)n2CN1CCC(c2ccccc2)CC1.
What is the InChIKey of 6-benzoyl-3-[(4-phenylpiperidin-1-yl)methyl]-1,3-benzoxazol-2-one?
The InChIKey is UITMRROVDZOFKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O3/c29-25(21-9-5-2-6-10-21)22-11-12-23-24(17-22)31-26(30)28(23)18-27-15-13-20(14-16-27)19-7-3-1-4-8-19/h1-12,17,20H,13-16,18H2.
What are the key properties of 6-benzoyl-3-[(4-phenylpiperidin-1-yl)methyl]-1,3-benzoxazol-2-one?
6-benzoyl-3-[(4-phenylpiperidin-1-yl)methyl]-1,3-benzoxazol-2-one has a molecular weight of 412.49 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzoyl-3-[(4-phenylpiperidin-1-yl)methyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 3064523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).