N-butyl-1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidine-4-carboxamide

C21H26ClN3O3 — CID 78865229

IUPACN-butyl-1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidine-4-carboxamide
SMILESCCCCNC(=O)C1CCN(C(=O)c2c(-c3ccccc3Cl)noc2C)CC1
InChIInChI=1S/C21H26ClN3O3/c1-3-4-11-23-20(26)15-9-12-25(13-10-15)21(27)18-14(2)28-24-19(18)16-7-5-6-8-17(16)22/h5-8,15H,3-4,9-13H2,1-2H3,(H,23,26)
InChIKeyGTXNSQKESZRGQR-UHFFFAOYSA-N
MW403.91 g/mol
LogP4.07
Rot. Bonds6

About N-butyl-1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidine-4-carboxamide

N-butyl-1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidine-4-carboxamide (PubChem CID 78865229) has the molecular formula C21H26ClN3O3 and a molecular weight of 403.91 g/mol. Its IUPAC name is N-butyl-1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-butyl-1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidine-4-carboxamide
PubChem CID78865229
Molecular FormulaC21H26ClN3O3
Molecular Weight403.91 g/mol
Exact Mass403.17
IUPAC NameN-butyl-1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidine-4-carboxamide
SMILESCCCCNC(=O)C1CCN(C(=O)c2c(-c3ccccc3Cl)noc2C)CC1
InChIInChI=1S/C21H26ClN3O3/c1-3-4-11-23-20(26)15-9-12-25(13-10-15)21(27)18-14(2)28-24-19(18)16-7-5-6-8-17(16)22/h5-8,15H,3-4,9-13H2,1-2H3,(H,23,26)
InChIKeyGTXNSQKESZRGQR-UHFFFAOYSA-N
XLogP4.07
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-N-ethylpiperidine-4-carboxamide
CID 78863680
[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-pyrrolidin-1-ylmethanone
CID 743641
N-(2-aminoethyl)-1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidine-3-carboxamide
CID 119480892
3-(2-chlorophenyl)-5-methyl-N-undecyl-1,2-oxazole-4-carboxamide
CID 4127168
[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-(triazol-2-yl)piperidin-1-yl]methanone
CID 121164854
3-(2-chlorophenyl)-N-[4-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]butyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 4182103
3-(2-chlorophenyl)-N-[3-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]propyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 4102292
[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 1050462
[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[3-(hydroxymethyl)azetidin-1-yl]methanone
CID 121105782
[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 110886891
[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-(3-ethylsulfonylazetidin-1-yl)methanone
CID 121164338
[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]methanone
CID 90495183

Frequently Asked Questions

What is the IUPAC name of N-butyl-1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidine-4-carboxamide?
The IUPAC name of N-butyl-1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidine-4-carboxamide (CID 78865229) is N-butyl-1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidine-4-carboxamide.
What is the SMILES notation for N-butyl-1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidine-4-carboxamide?
The canonical SMILES for N-butyl-1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidine-4-carboxamide is CCCCNC(=O)C1CCN(C(=O)c2c(-c3ccccc3Cl)noc2C)CC1.
What is the InChIKey of N-butyl-1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidine-4-carboxamide?
The InChIKey is GTXNSQKESZRGQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O3/c1-3-4-11-23-20(26)15-9-12-25(13-10-15)21(27)18-14(2)28-24-19(18)16-7-5-6-8-17(16)22/h5-8,15H,3-4,9-13H2,1-2H3,(H,23,26).
What are the key properties of N-butyl-1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidine-4-carboxamide?
N-butyl-1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidine-4-carboxamide has a molecular weight of 403.91 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidine-4-carboxamide is sourced from PubChem (CID 78865229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).