N-butyl-2-[1-(4-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-5-phenyl-1,3-oxazole-4-carboxamide

C26H31N3O6S2 — CID 53382913

IUPACN-butyl-2-[1-(4-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-5-phenyl-1,3-oxazole-4-carboxamide
SMILESCCCCNC(=O)c1nc(C2CCN(S(=O)(=O)c3ccc(S(C)(=O)=O)cc3)CC2)oc1-c1ccccc1
InChIInChI=1S/C26H31N3O6S2/c1-3-4-16-27-25(30)23-24(19-8-6-5-7-9-19)35-26(28-23)20-14-17-29(18-15-20)37(33,34)22-12-10-21(11-13-22)36(2,31)32/h5-13,20H,3-4,14-18H2,1-2H3,(H,27,30)
InChIKeyALZIZTVBTOUAOP-UHFFFAOYSA-N
MW545.68 g/mol
LogP3.84
Rot. Bonds9

About N-butyl-2-[1-(4-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-5-phenyl-1,3-oxazole-4-carboxamide

N-butyl-2-[1-(4-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-5-phenyl-1,3-oxazole-4-carboxamide (PubChem CID 53382913) has the molecular formula C26H31N3O6S2 and a molecular weight of 545.68 g/mol. Its IUPAC name is N-butyl-2-[1-(4-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-5-phenyl-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-butyl-2-[1-(4-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-5-phenyl-1,3-oxazole-4-carboxamide
PubChem CID53382913
Molecular FormulaC26H31N3O6S2
Molecular Weight545.68 g/mol
Exact Mass545.17
IUPAC NameN-butyl-2-[1-(4-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-5-phenyl-1,3-oxazole-4-carboxamide
SMILESCCCCNC(=O)c1nc(C2CCN(S(=O)(=O)c3ccc(S(C)(=O)=O)cc3)CC2)oc1-c1ccccc1
InChIInChI=1S/C26H31N3O6S2/c1-3-4-16-27-25(30)23-24(19-8-6-5-7-9-19)35-26(28-23)20-14-17-29(18-15-20)37(33,34)22-12-10-21(11-13-22)36(2,31)32/h5-13,20H,3-4,14-18H2,1-2H3,(H,27,30)
InChIKeyALZIZTVBTOUAOP-UHFFFAOYSA-N
XLogP3.84
TPSA126.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.68
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-2-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-5-phenyl-1,3-oxazole-4-carboxamide
CID 53382912
2-[1-(benzenesulfonyl)piperidin-4-yl]-N-butyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide
CID 51361506
2-[5-[1-(benzenesulfonyl)piperidin-3-yl]-1,2,4-oxadiazol-3-yl]-N-butylacetamide
CID 146087662
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-pentylguanidine
CID 111128795
N-butyl-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 2188546
N-[2-(butylcarbamoyl)phenyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 100651538
2-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-N-butylacetamide
CID 46294919
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-butylacetamide
CID 8743717
N-butyl-4-(2-methylmorpholin-4-yl)sulfonylbenzamide
CID 110343756
N-butyl-4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 8874372
4-morpholin-4-ylsulfonyl-N-nonylbenzamide
CID 46550002
N-hexyl-4-morpholin-4-ylsulfonylbenzamide
CID 26264686

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[1-(4-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-5-phenyl-1,3-oxazole-4-carboxamide?
The IUPAC name of N-butyl-2-[1-(4-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-5-phenyl-1,3-oxazole-4-carboxamide (CID 53382913) is N-butyl-2-[1-(4-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-5-phenyl-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-butyl-2-[1-(4-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-5-phenyl-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-butyl-2-[1-(4-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-5-phenyl-1,3-oxazole-4-carboxamide is CCCCNC(=O)c1nc(C2CCN(S(=O)(=O)c3ccc(S(C)(=O)=O)cc3)CC2)oc1-c1ccccc1.
What is the InChIKey of N-butyl-2-[1-(4-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-5-phenyl-1,3-oxazole-4-carboxamide?
The InChIKey is ALZIZTVBTOUAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O6S2/c1-3-4-16-27-25(30)23-24(19-8-6-5-7-9-19)35-26(28-23)20-14-17-29(18-15-20)37(33,34)22-12-10-21(11-13-22)36(2,31)32/h5-13,20H,3-4,14-18H2,1-2H3,(H,27,30).
What are the key properties of N-butyl-2-[1-(4-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-5-phenyl-1,3-oxazole-4-carboxamide?
N-butyl-2-[1-(4-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-5-phenyl-1,3-oxazole-4-carboxamide has a molecular weight of 545.68 g/mol, XLogP of 3.84, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[1-(4-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-5-phenyl-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 53382913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).