(3S)-N-benzyl-1-[[5-[(E)-2-(2,5-dimethylphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-methylpiperidine-3-carboxamide

C28H33N3O4S — CID 92887246

IUPAC(3S)-N-benzyl-1-[[5-[(E)-2-(2,5-dimethylphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-methylpiperidine-3-carboxamide
SMILESCc1ccc(C)c(/C=C/c2onc(C)c2S(=O)(=O)N2CCC[C@H](C(=O)N(C)Cc3ccccc3)C2)c1
InChIInChI=1S/C28H33N3O4S/c1-20-12-13-21(2)24(17-20)14-15-26-27(22(3)29-35-26)36(33,34)31-16-8-11-25(19-31)28(32)30(4)18-23-9-6-5-7-10-23/h5-7,9-10,12-15,17,25H,8,11,16,18-19H2,1-4H3/b15-14+/t25-/m0/s1
InChIKeyNNMNTLUQGZJBLA-MIFWMJNYSA-N
MW507.66 g/mol
LogP4.83
Rot. Bonds7

About (3S)-N-benzyl-1-[[5-[(E)-2-(2,5-dimethylphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-methylpiperidine-3-carboxamide

(3S)-N-benzyl-1-[[5-[(E)-2-(2,5-dimethylphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-methylpiperidine-3-carboxamide (PubChem CID 92887246) has the molecular formula C28H33N3O4S and a molecular weight of 507.66 g/mol. Its IUPAC name is (3S)-N-benzyl-1-[[5-[(E)-2-(2,5-dimethylphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-benzyl-1-[[5-[(E)-2-(2,5-dimethylphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-methylpiperidine-3-carboxamide
PubChem CID92887246
Molecular FormulaC28H33N3O4S
Molecular Weight507.66 g/mol
Exact Mass507.22
IUPAC Name(3S)-N-benzyl-1-[[5-[(E)-2-(2,5-dimethylphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-methylpiperidine-3-carboxamide
SMILESCc1ccc(C)c(/C=C/c2onc(C)c2S(=O)(=O)N2CCC[C@H](C(=O)N(C)Cc3ccccc3)C2)c1
InChIInChI=1S/C28H33N3O4S/c1-20-12-13-21(2)24(17-20)14-15-26-27(22(3)29-35-26)36(33,34)31-16-8-11-25(19-31)28(32)30(4)18-23-9-6-5-7-10-23/h5-7,9-10,12-15,17,25H,8,11,16,18-19H2,1-4H3/b15-14+/t25-/m0/s1
InChIKeyNNMNTLUQGZJBLA-MIFWMJNYSA-N
XLogP4.83
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.66
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-1-[[5-[(E)-2-(2,5-dimethylphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-methyl-N-(3-methylphenyl)piperidine-3-carboxamide
CID 92887322
(3R)-N-cyclopentyl-1-[[5-[(E)-2-(2,5-dimethylphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide
CID 92864749
(3S)-1-[[5-[(E)-2-(2,5-dimethylphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(2-fluorophenyl)piperidine-3-carboxamide
CID 92887268
N-(2,3-dimethylphenyl)-1-[[5-[(E)-2-(2,5-dimethylphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide
CID 50760387
[1-[[5-[(E)-2-(2,5-dimethylphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 46283867
N-benzyl-N-methyl-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-3-carboxamide
CID 5110733
N-(4-chlorophenyl)-1-[[5-[(E)-2-(2,5-dimethylphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide
CID 46283847
(3R)-N-benzyl-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide
CID 92887391
(3S)-1-[[5-[(E)-2-(2,5-dimethylphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(4-fluoro-2-methylphenyl)piperidine-3-carboxamide
CID 92887318
1-[[5-[(E)-2-(2,5-dimethylphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(4-methoxyphenyl)piperidine-3-carboxamide
CID 50760307
(3S)-N-(2,4-difluorophenyl)-1-[[5-[(E)-2-(2,5-dimethylphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide
CID 92887254
(3S)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-methyl-N-(4-methylphenyl)piperidine-3-carboxamide
CID 92887216

Frequently Asked Questions

What is the IUPAC name of (3S)-N-benzyl-1-[[5-[(E)-2-(2,5-dimethylphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-methylpiperidine-3-carboxamide?
The IUPAC name of (3S)-N-benzyl-1-[[5-[(E)-2-(2,5-dimethylphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-methylpiperidine-3-carboxamide (CID 92887246) is (3S)-N-benzyl-1-[[5-[(E)-2-(2,5-dimethylphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-methylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-benzyl-1-[[5-[(E)-2-(2,5-dimethylphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-methylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-benzyl-1-[[5-[(E)-2-(2,5-dimethylphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-methylpiperidine-3-carboxamide is Cc1ccc(C)c(/C=C/c2onc(C)c2S(=O)(=O)N2CCC[C@H](C(=O)N(C)Cc3ccccc3)C2)c1.
What is the InChIKey of (3S)-N-benzyl-1-[[5-[(E)-2-(2,5-dimethylphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-methylpiperidine-3-carboxamide?
The InChIKey is NNMNTLUQGZJBLA-MIFWMJNYSA-N. The full InChI is InChI=1S/C28H33N3O4S/c1-20-12-13-21(2)24(17-20)14-15-26-27(22(3)29-35-26)36(33,34)31-16-8-11-25(19-31)28(32)30(4)18-23-9-6-5-7-10-23/h5-7,9-10,12-15,17,25H,8,11,16,18-19H2,1-4H3/b15-14+/t25-/m0/s1.
What are the key properties of (3S)-N-benzyl-1-[[5-[(E)-2-(2,5-dimethylphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-methylpiperidine-3-carboxamide?
(3S)-N-benzyl-1-[[5-[(E)-2-(2,5-dimethylphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-methylpiperidine-3-carboxamide has a molecular weight of 507.66 g/mol, XLogP of 4.83, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-benzyl-1-[[5-[(E)-2-(2,5-dimethylphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-methylpiperidine-3-carboxamide is sourced from PubChem (CID 92887246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).