1-benzoyl-N-[(4-methoxyphenyl)methyl]-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide

C31H33N3O4 — CID 24747903

IUPAC1-benzoyl-N-[(4-methoxyphenyl)methyl]-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide
SMILESCOc1ccc(CNC(=O)C2(CC3CC(c4ccccc4)=NO3)CCN(C(=O)c3ccccc3)CC2)cc1
InChIInChI=1S/C31H33N3O4/c1-37-26-14-12-23(13-15-26)22-32-30(36)31(21-27-20-28(33-38-27)24-8-4-2-5-9-24)16-18-34(19-17-31)29(35)25-10-6-3-7-11-25/h2-15,27H,16-22H2,1H3,(H,32,36)
InChIKeyGGVZPYUTYOHJAG-UHFFFAOYSA-N
MW511.62 g/mol
LogP4.82
Rot. Bonds8

About 1-benzoyl-N-[(4-methoxyphenyl)methyl]-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide

1-benzoyl-N-[(4-methoxyphenyl)methyl]-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide (PubChem CID 24747903) has the molecular formula C31H33N3O4 and a molecular weight of 511.62 g/mol. Its IUPAC name is 1-benzoyl-N-[(4-methoxyphenyl)methyl]-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-benzoyl-N-[(4-methoxyphenyl)methyl]-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide
PubChem CID24747903
Molecular FormulaC31H33N3O4
Molecular Weight511.62 g/mol
Exact Mass511.25
IUPAC Name1-benzoyl-N-[(4-methoxyphenyl)methyl]-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide
SMILESCOc1ccc(CNC(=O)C2(CC3CC(c4ccccc4)=NO3)CCN(C(=O)c3ccccc3)CC2)cc1
InChIInChI=1S/C31H33N3O4/c1-37-26-14-12-23(13-15-26)22-32-30(36)31(21-27-20-28(33-38-27)24-8-4-2-5-9-24)16-18-34(19-17-31)29(35)25-10-6-3-7-11-25/h2-15,27H,16-22H2,1H3,(H,32,36)
InChIKeyGGVZPYUTYOHJAG-UHFFFAOYSA-N
XLogP4.82
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.62
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-N-propyl-1-(3,4,5-triethoxybenzoyl)piperidine-4-carboxamide
CID 23723320
N-[(4-methoxyphenyl)methyl]-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide
CID 23641186
Tert-butyl 4-[(4-methoxyphenyl)methylcarbamoyl]-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-1-carboxylate
CID 23641180
N-[(4-methoxyphenyl)methyl]-1-(1-methylcyclopropanecarbonyl)-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide
CID 23641184
1-[2-(4-fluorophenyl)acetyl]-N-[(4-methoxyphenyl)methyl]-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide
CID 23641185
1-(6-bromohexanoyl)-N-[(4-methoxyphenyl)methyl]-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide
CID 23723319
1-(3-hydroxybenzoyl)-N-[(4-methoxyphenyl)methyl]-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide
CID 24747818
N-[(4-methoxyphenyl)methyl]-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1-(3,4,5-triethoxybenzoyl)piperidine-4-carboxamide
CID 24747892
1-(cyclopentanecarbonyl)-N-[(4-methoxyphenyl)methyl]-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide
CID 24790416
[3-(4-Methoxyphenyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-en-9-yl]-phenylmethanone
CID 134790536
(3-Benzyl-1-oxa-2,9-diazaspiro[4.5]dec-2-en-9-yl)-(4-methoxyphenyl)methanone
CID 134792224
(4-Methoxyphenyl)-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)methanone
CID 134792815

Frequently Asked Questions

What is the IUPAC name of 1-benzoyl-N-[(4-methoxyphenyl)methyl]-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide?
The IUPAC name of 1-benzoyl-N-[(4-methoxyphenyl)methyl]-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide (CID 24747903) is 1-benzoyl-N-[(4-methoxyphenyl)methyl]-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-benzoyl-N-[(4-methoxyphenyl)methyl]-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-benzoyl-N-[(4-methoxyphenyl)methyl]-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide is COc1ccc(CNC(=O)C2(CC3CC(c4ccccc4)=NO3)CCN(C(=O)c3ccccc3)CC2)cc1.
What is the InChIKey of 1-benzoyl-N-[(4-methoxyphenyl)methyl]-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide?
The InChIKey is GGVZPYUTYOHJAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O4/c1-37-26-14-12-23(13-15-26)22-32-30(36)31(21-27-20-28(33-38-27)24-8-4-2-5-9-24)16-18-34(19-17-31)29(35)25-10-6-3-7-11-25/h2-15,27H,16-22H2,1H3,(H,32,36).
What are the key properties of 1-benzoyl-N-[(4-methoxyphenyl)methyl]-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide?
1-benzoyl-N-[(4-methoxyphenyl)methyl]-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide has a molecular weight of 511.62 g/mol, XLogP of 4.82, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzoyl-N-[(4-methoxyphenyl)methyl]-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 24747903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).