3-[4-(4-benzylpiperidine-1-carbonyl)phenyl]-5-methyl-N-(3-morpholin-4-ylpropyl)-4H-1,2-oxazole-5-carboxamide

C31H40N4O4 — CID 143180178

IUPAC3-[4-(4-benzylpiperidine-1-carbonyl)phenyl]-5-methyl-N-(3-morpholin-4-ylpropyl)-4H-1,2-oxazole-5-carboxamide
SMILESCC1(C(=O)NCCCN2CCOCC2)CC(c2ccc(C(=O)N3CCC(Cc4ccccc4)CC3)cc2)=NO1
InChIInChI=1S/C31H40N4O4/c1-31(30(37)32-14-5-15-34-18-20-38-21-19-34)23-28(33-39-31)26-8-10-27(11-9-26)29(36)35-16-12-25(13-17-35)22-24-6-3-2-4-7-24/h2-4,6-11,25H,5,12-23H2,1H3,(H,32,37)
InChIKeyGMLZZLDXMZLLEW-UHFFFAOYSA-N
MW532.69 g/mol
LogP3.50
Rot. Bonds9

About 3-[4-(4-benzylpiperidine-1-carbonyl)phenyl]-5-methyl-N-(3-morpholin-4-ylpropyl)-4H-1,2-oxazole-5-carboxamide

3-[4-(4-benzylpiperidine-1-carbonyl)phenyl]-5-methyl-N-(3-morpholin-4-ylpropyl)-4H-1,2-oxazole-5-carboxamide (PubChem CID 143180178) has the molecular formula C31H40N4O4 and a molecular weight of 532.69 g/mol. Its IUPAC name is 3-[4-(4-benzylpiperidine-1-carbonyl)phenyl]-5-methyl-N-(3-morpholin-4-ylpropyl)-4H-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-[4-(4-benzylpiperidine-1-carbonyl)phenyl]-5-methyl-N-(3-morpholin-4-ylpropyl)-4H-1,2-oxazole-5-carboxamide
PubChem CID143180178
Molecular FormulaC31H40N4O4
Molecular Weight532.69 g/mol
Exact Mass532.30
IUPAC Name3-[4-(4-benzylpiperidine-1-carbonyl)phenyl]-5-methyl-N-(3-morpholin-4-ylpropyl)-4H-1,2-oxazole-5-carboxamide
SMILESCC1(C(=O)NCCCN2CCOCC2)CC(c2ccc(C(=O)N3CCC(Cc4ccccc4)CC3)cc2)=NO1
InChIInChI=1S/C31H40N4O4/c1-31(30(37)32-14-5-15-34-18-20-38-21-19-34)23-28(33-39-31)26-8-10-27(11-9-26)29(36)35-16-12-25(13-17-35)22-24-6-3-2-4-7-24/h2-4,6-11,25H,5,12-23H2,1H3,(H,32,37)
InChIKeyGMLZZLDXMZLLEW-UHFFFAOYSA-N
XLogP3.50
TPSA83.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.69
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(4-benzylpiperidine-1-carbonyl)phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylic acid
CID 11596612
3-[4-(4-benzylpiperidine-1-carbonyl)phenyl]-N-tert-butyl-5-methyl-4H-1,2-oxazole-5-carboxamide
CID 11669808
3-[4-(4-benzylpiperidine-1-carbonyl)phenyl]-N-cyclohexyl-5-methyl-4H-1,2-oxazole-5-carboxamide
CID 11598301
(4-benzylpiperidin-1-yl)-[4-[5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-5-methyl-4H-1,2-oxazol-3-yl]phenyl]methanone
CID 11691660
N-benzyl-3-[4-(4-benzylpiperidine-1-carbonyl)phenyl]-N-ethyl-5-methyl-4H-1,2-oxazole-5-carboxamide
CID 11670897
3-(3-fluorophenyl)-5-methyl-N-(3-morpholin-4-ylpropyl)-4H-1,2-oxazole-5-carboxamide
CID 91946116
4-benzyl-N'-methyl-N-(4-morpholin-4-ylbutyl)piperidine-1-carboximidamide;hydroiodide
CID 111152499
(4-benzylpiperidin-1-yl)-(4-morpholin-4-ylsulfonylphenyl)methanone
CID 26590971
4-(4-benzylpiperidine-1-carbonyl)-N-(3-methoxypropyl)benzamide
CID 109045307
(4-benzylpiperidin-1-yl)-phenylmethanone
CID 796596
2-(4-benzoylpiperazin-1-yl)-2-cyclopentyl-N-(3-morpholin-4-ylpropyl)acetamide
CID 46024749
(5S)-N-(3-methoxypropyl)-5-methyl-3-phenyl-4H-1,2-oxazole-5-carboxamide
CID 97465461

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-benzylpiperidine-1-carbonyl)phenyl]-5-methyl-N-(3-morpholin-4-ylpropyl)-4H-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-[4-(4-benzylpiperidine-1-carbonyl)phenyl]-5-methyl-N-(3-morpholin-4-ylpropyl)-4H-1,2-oxazole-5-carboxamide (CID 143180178) is 3-[4-(4-benzylpiperidine-1-carbonyl)phenyl]-5-methyl-N-(3-morpholin-4-ylpropyl)-4H-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-[4-(4-benzylpiperidine-1-carbonyl)phenyl]-5-methyl-N-(3-morpholin-4-ylpropyl)-4H-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-[4-(4-benzylpiperidine-1-carbonyl)phenyl]-5-methyl-N-(3-morpholin-4-ylpropyl)-4H-1,2-oxazole-5-carboxamide is CC1(C(=O)NCCCN2CCOCC2)CC(c2ccc(C(=O)N3CCC(Cc4ccccc4)CC3)cc2)=NO1.
What is the InChIKey of 3-[4-(4-benzylpiperidine-1-carbonyl)phenyl]-5-methyl-N-(3-morpholin-4-ylpropyl)-4H-1,2-oxazole-5-carboxamide?
The InChIKey is GMLZZLDXMZLLEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N4O4/c1-31(30(37)32-14-5-15-34-18-20-38-21-19-34)23-28(33-39-31)26-8-10-27(11-9-26)29(36)35-16-12-25(13-17-35)22-24-6-3-2-4-7-24/h2-4,6-11,25H,5,12-23H2,1H3,(H,32,37).
What are the key properties of 3-[4-(4-benzylpiperidine-1-carbonyl)phenyl]-5-methyl-N-(3-morpholin-4-ylpropyl)-4H-1,2-oxazole-5-carboxamide?
3-[4-(4-benzylpiperidine-1-carbonyl)phenyl]-5-methyl-N-(3-morpholin-4-ylpropyl)-4H-1,2-oxazole-5-carboxamide has a molecular weight of 532.69 g/mol, XLogP of 3.50, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-benzylpiperidine-1-carbonyl)phenyl]-5-methyl-N-(3-morpholin-4-ylpropyl)-4H-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 143180178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).