3-N-benzyl-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1-N-(4-fluorophenyl)piperazine-1,3-dicarboxamide

C24H26FN5O5S — CID 134085199

IUPAC3-N-benzyl-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1-N-(4-fluorophenyl)piperazine-1,3-dicarboxamide
SMILESCc1noc(C)c1S(=O)(=O)N1CCN(C(=O)Nc2ccc(F)cc2)CC1C(=O)NCc1ccccc1
InChIInChI=1S/C24H26FN5O5S/c1-16-22(17(2)35-28-16)36(33,34)30-13-12-29(24(32)27-20-10-8-19(25)9-11-20)15-21(30)23(31)26-14-18-6-4-3-5-7-18/h3-11,21H,12-15H2,1-2H3,(H,26,31)(H,27,32)
InChIKeyVMHSBFMJTONQAV-UHFFFAOYSA-N
MW515.57 g/mol
LogP2.65
Rot. Bonds6

About 3-N-benzyl-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1-N-(4-fluorophenyl)piperazine-1,3-dicarboxamide

3-N-benzyl-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1-N-(4-fluorophenyl)piperazine-1,3-dicarboxamide (PubChem CID 134085199) has the molecular formula C24H26FN5O5S and a molecular weight of 515.57 g/mol. Its IUPAC name is 3-N-benzyl-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1-N-(4-fluorophenyl)piperazine-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-benzyl-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1-N-(4-fluorophenyl)piperazine-1,3-dicarboxamide
PubChem CID134085199
Molecular FormulaC24H26FN5O5S
Molecular Weight515.57 g/mol
Exact Mass515.16
IUPAC Name3-N-benzyl-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1-N-(4-fluorophenyl)piperazine-1,3-dicarboxamide
SMILESCc1noc(C)c1S(=O)(=O)N1CCN(C(=O)Nc2ccc(F)cc2)CC1C(=O)NCc1ccccc1
InChIInChI=1S/C24H26FN5O5S/c1-16-22(17(2)35-28-16)36(33,34)30-13-12-29(24(32)27-20-10-8-19(25)9-11-20)15-21(30)23(31)26-14-18-6-4-3-5-7-18/h3-11,21H,12-15H2,1-2H3,(H,26,31)(H,27,32)
InChIKeyVMHSBFMJTONQAV-UHFFFAOYSA-N
XLogP2.65
TPSA124.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.57
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-N-benzyl-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1-N-(4-methylphenyl)piperazine-1,3-dicarboxamide
CID 134084963
methyl 4-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3-[(3-methoxyphenyl)methylcarbamoyl]piperazine-1-carbonyl]amino]benzoate
CID 134085049
2-N-benzyl-1-N,4-N-bis(4-fluorophenyl)piperazine-1,2,4-tricarboxamide
CID 134085419
1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 20855589
(3R)-3-N-benzyl-1-N-(4-fluorophenyl)piperidine-1,3-dicarboxamide
CID 51686692
4-(4-chlorophenyl)sulfonyl-1-N-(4-fluorophenyl)-3-N-[(3-methoxyphenyl)methyl]piperazine-1,3-dicarboxamide
CID 134085217
methyl 4-[[4-(4-fluorophenyl)sulfonyl-3-[(3-methoxyphenyl)methylcarbamoyl]piperazine-1-carbonyl]amino]benzoate
CID 134085045
(2S)-N-benzyl-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 110286192
4-(4-fluorophenyl)sulfonyl-3-N-(2-methoxyethyl)-1-N-(4-methylphenyl)piperazine-1,3-dicarboxamide
CID 134084984
4-(4-fluorophenyl)sulfonyl-3-N-methyl-1-N-(4-methylphenyl)piperazine-1,3-dicarboxamide
CID 134084972
N-[[3-(aminomethyl)phenyl]methyl]-1-(3,5-difluorobenzoyl)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]imidazolidine-2-carboxamide
CID 23959792
1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-(3-ethylphenyl)pyrrolidine-2-carboxamide
CID 17415195

Frequently Asked Questions

What is the IUPAC name of 3-N-benzyl-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1-N-(4-fluorophenyl)piperazine-1,3-dicarboxamide?
The IUPAC name of 3-N-benzyl-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1-N-(4-fluorophenyl)piperazine-1,3-dicarboxamide (CID 134085199) is 3-N-benzyl-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1-N-(4-fluorophenyl)piperazine-1,3-dicarboxamide.
What is the SMILES notation for 3-N-benzyl-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1-N-(4-fluorophenyl)piperazine-1,3-dicarboxamide?
The canonical SMILES for 3-N-benzyl-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1-N-(4-fluorophenyl)piperazine-1,3-dicarboxamide is Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)Nc2ccc(F)cc2)CC1C(=O)NCc1ccccc1.
What is the InChIKey of 3-N-benzyl-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1-N-(4-fluorophenyl)piperazine-1,3-dicarboxamide?
The InChIKey is VMHSBFMJTONQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5O5S/c1-16-22(17(2)35-28-16)36(33,34)30-13-12-29(24(32)27-20-10-8-19(25)9-11-20)15-21(30)23(31)26-14-18-6-4-3-5-7-18/h3-11,21H,12-15H2,1-2H3,(H,26,31)(H,27,32).
What are the key properties of 3-N-benzyl-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1-N-(4-fluorophenyl)piperazine-1,3-dicarboxamide?
3-N-benzyl-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1-N-(4-fluorophenyl)piperazine-1,3-dicarboxamide has a molecular weight of 515.57 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-benzyl-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1-N-(4-fluorophenyl)piperazine-1,3-dicarboxamide is sourced from PubChem (CID 134085199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).