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

C25H28ClN3O4S — CID 53382912

IUPACN-butyl-2-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-5-phenyl-1,3-oxazole-4-carboxamide
SMILESCCCCNC(=O)c1nc(C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)oc1-c1ccccc1
InChIInChI=1S/C25H28ClN3O4S/c1-2-3-15-27-24(30)22-23(18-7-5-4-6-8-18)33-25(28-22)19-13-16-29(17-14-19)34(31,32)21-11-9-20(26)10-12-21/h4-12,19H,2-3,13-17H2,1H3,(H,27,30)
InChIKeyBNZQSLYMAXKDPH-UHFFFAOYSA-N
MW502.04 g/mol
LogP5.09
Rot. Bonds8

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

N-butyl-2-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-5-phenyl-1,3-oxazole-4-carboxamide (PubChem CID 53382912) has the molecular formula C25H28ClN3O4S and a molecular weight of 502.04 g/mol. Its IUPAC name is N-butyl-2-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-5-phenyl-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-butyl-2-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-5-phenyl-1,3-oxazole-4-carboxamide
PubChem CID53382912
Molecular FormulaC25H28ClN3O4S
Molecular Weight502.04 g/mol
Exact Mass501.15
IUPAC NameN-butyl-2-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-5-phenyl-1,3-oxazole-4-carboxamide
SMILESCCCCNC(=O)c1nc(C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)oc1-c1ccccc1
InChIInChI=1S/C25H28ClN3O4S/c1-2-3-15-27-24(30)22-23(18-7-5-4-6-8-18)33-25(28-22)19-13-16-29(17-14-19)34(31,32)21-11-9-20(26)10-12-21/h4-12,19H,2-3,13-17H2,1H3,(H,27,30)
InChIKeyBNZQSLYMAXKDPH-UHFFFAOYSA-N
XLogP5.09
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.04
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-2-[1-(4-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-5-phenyl-1,3-oxazole-4-carboxamide
CID 53382913
2-[1-(benzenesulfonyl)piperidin-4-yl]-N-butyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide
CID 51361506
N-butyl-5-(4-chlorophenyl)-2-phenyl-1,3-oxazole-4-carboxamide
CID 53382909
N-(3-butoxypropyl)-1-(4-chlorophenyl)sulfonylpiperidine-4-carboxamide
CID 27682716
2-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-N-(3-phenylpropyl)acetamide
CID 46294928
N-(3-anilinopropyl)-1-(4-chlorophenyl)sulfonylpiperidine-4-carboxamide
CID 56586328
3-[5-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-1,2,4-oxadiazol-3-yl]-N-propan-2-ylbenzamide
CID 53006013
1-(4-chlorophenyl)sulfonyl-N-[3-(2-fluorophenoxy)propyl]piperidine-4-carboxamide
CID 17479995
2-[5-[1-(benzenesulfonyl)piperidin-3-yl]-1,2,4-oxadiazol-3-yl]-N-butylacetamide
CID 146087662
(2S)-N-butyl-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 34230666
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-pentylguanidine
CID 111128795
N-[1-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-2-(3-methoxypropylamino)-2-oxoethyl]-2-methylbenzamide
CID 46020822

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-5-phenyl-1,3-oxazole-4-carboxamide?
The IUPAC name of N-butyl-2-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-5-phenyl-1,3-oxazole-4-carboxamide (CID 53382912) is N-butyl-2-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-5-phenyl-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-butyl-2-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-5-phenyl-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-butyl-2-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-5-phenyl-1,3-oxazole-4-carboxamide is CCCCNC(=O)c1nc(C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)oc1-c1ccccc1.
What is the InChIKey of N-butyl-2-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-5-phenyl-1,3-oxazole-4-carboxamide?
The InChIKey is BNZQSLYMAXKDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O4S/c1-2-3-15-27-24(30)22-23(18-7-5-4-6-8-18)33-25(28-22)19-13-16-29(17-14-19)34(31,32)21-11-9-20(26)10-12-21/h4-12,19H,2-3,13-17H2,1H3,(H,27,30).
What are the key properties of N-butyl-2-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-5-phenyl-1,3-oxazole-4-carboxamide?
N-butyl-2-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-5-phenyl-1,3-oxazole-4-carboxamide has a molecular weight of 502.04 g/mol, XLogP of 5.09, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-5-phenyl-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 53382912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).