(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

C28H33N3O4S — CID 92887322

IUPAC(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
SMILESCc1cccc(N(C)C(=O)[C@H]2CCCN(S(=O)(=O)c3c(C)noc3/C=C/c3cc(C)ccc3C)C2)c1
InChIInChI=1S/C28H33N3O4S/c1-19-8-6-10-25(17-19)30(5)28(32)24-9-7-15-31(18-24)36(33,34)27-22(4)29-35-26(27)14-13-23-16-20(2)11-12-21(23)3/h6,8,10-14,16-17,24H,7,9,15,18H2,1-5H3/b14-13+/t24-/m0/s1
InChIKeyDTJIPTKKRLITRG-XXFRDUSWSA-N
MW507.66 g/mol
LogP5.14
Rot. Bonds6

About (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

(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 (PubChem CID 92887322) has the molecular formula C28H33N3O4S and a molecular weight of 507.66 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID92887322
Molecular FormulaC28H33N3O4S
Molecular Weight507.66 g/mol
Exact Mass507.22
IUPAC Name(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
SMILESCc1cccc(N(C)C(=O)[C@H]2CCCN(S(=O)(=O)c3c(C)noc3/C=C/c3cc(C)ccc3C)C2)c1
InChIInChI=1S/C28H33N3O4S/c1-19-8-6-10-25(17-19)30(5)28(32)24-9-7-15-31(18-24)36(33,34)27-22(4)29-35-26(27)14-13-23-16-20(2)11-12-21(23)3/h6,8,10-14,16-17,24H,7,9,15,18H2,1-5H3/b14-13+/t24-/m0/s1
InChIKeyDTJIPTKKRLITRG-XXFRDUSWSA-N
XLogP5.14
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.66
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(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
(3R)-N-cyclopentyl-1-[[5-[(E)-2-(2,5-dimethylphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide
CID 92864749
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
(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
(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-(4-chlorophenyl)-1-[[5-[(E)-2-(2,5-dimethylphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide
CID 46283847
1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-methyl-N-(3-methylphenyl)piperidine-4-carboxamide
CID 46351669
(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
[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
(3S)-1-[[5-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(2,4-dimethylphenyl)piperidine-3-carboxamide
CID 94243888

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cccc(N(C)C(=O)[C@H]2CCCN(S(=O)(=O)c3c(C)noc3/C=C/c3cc(C)ccc3C)C2)c1.
What is the InChIKey of (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?
The InChIKey is DTJIPTKKRLITRG-XXFRDUSWSA-N. The full InChI is InChI=1S/C28H33N3O4S/c1-19-8-6-10-25(17-19)30(5)28(32)24-9-7-15-31(18-24)36(33,34)27-22(4)29-35-26(27)14-13-23-16-20(2)11-12-21(23)3/h6,8,10-14,16-17,24H,7,9,15,18H2,1-5H3/b14-13+/t24-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 507.66 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 92887322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).