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

C26H28FN3O4S — CID 92887268

IUPAC(3S)-1-[[5-[(E)-2-(2,5-dimethylphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(2-fluorophenyl)piperidine-3-carboxamide
SMILESCc1ccc(C)c(/C=C/c2onc(C)c2S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccccc3F)C2)c1
InChIInChI=1S/C26H28FN3O4S/c1-17-10-11-18(2)20(15-17)12-13-24-25(19(3)29-34-24)35(32,33)30-14-6-7-21(16-30)26(31)28-23-9-5-4-8-22(23)27/h4-5,8-13,15,21H,6-7,14,16H2,1-3H3,(H,28,31)/b13-12+/t21-/m0/s1
InChIKeyVEDGMPBLIPNBNV-IWGBCORSSA-N
MW497.59 g/mol
LogP4.95
Rot. Bonds6

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

(3S)-1-[[5-[(E)-2-(2,5-dimethylphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(2-fluorophenyl)piperidine-3-carboxamide (PubChem CID 92887268) has the molecular formula C26H28FN3O4S and a molecular weight of 497.59 g/mol. Its IUPAC name is (3S)-1-[[5-[(E)-2-(2,5-dimethylphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(2-fluorophenyl)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-(2-fluorophenyl)piperidine-3-carboxamide
PubChem CID92887268
Molecular FormulaC26H28FN3O4S
Molecular Weight497.59 g/mol
Exact Mass497.18
IUPAC Name(3S)-1-[[5-[(E)-2-(2,5-dimethylphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(2-fluorophenyl)piperidine-3-carboxamide
SMILESCc1ccc(C)c(/C=C/c2onc(C)c2S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccccc3F)C2)c1
InChIInChI=1S/C26H28FN3O4S/c1-17-10-11-18(2)20(15-17)12-13-24-25(19(3)29-34-24)35(32,33)30-14-6-7-21(16-30)26(31)28-23-9-5-4-8-22(23)27/h4-5,8-13,15,21H,6-7,14,16H2,1-3H3,(H,28,31)/b13-12+/t21-/m0/s1
InChIKeyVEDGMPBLIPNBNV-IWGBCORSSA-N
XLogP4.95
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.59
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(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
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-(2,5-dimethylphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(4-fluoro-2-methylphenyl)piperidine-3-carboxamide
CID 92887318
N-(4-chlorophenyl)-1-[[5-[(E)-2-(2,5-dimethylphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide
CID 46283847
(3S)-N-(2,5-difluorophenyl)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide
CID 92864656
(3R)-N-(2,4-difluorophenyl)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide
CID 92864679
(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)-N-(3-chloro-2-methylphenyl)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide
CID 92887168
1-[[5-[(E)-2-(2,5-dimethylphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(4-methoxyphenyl)piperidine-3-carboxamide
CID 50760307
(3R)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(5-methyl-2-pyridinyl)piperidine-3-carboxamide
CID 92864659
(3R)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-methylpiperidine-3-carboxamide
CID 92864691
N-(4-chloro-2-fluorophenyl)-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide
CID 46283795

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-(2-fluorophenyl)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-(2-fluorophenyl)piperidine-3-carboxamide (CID 92887268) is (3S)-1-[[5-[(E)-2-(2,5-dimethylphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(2-fluorophenyl)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-(2-fluorophenyl)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-(2-fluorophenyl)piperidine-3-carboxamide is Cc1ccc(C)c(/C=C/c2onc(C)c2S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccccc3F)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-(2-fluorophenyl)piperidine-3-carboxamide?
The InChIKey is VEDGMPBLIPNBNV-IWGBCORSSA-N. The full InChI is InChI=1S/C26H28FN3O4S/c1-17-10-11-18(2)20(15-17)12-13-24-25(19(3)29-34-24)35(32,33)30-14-6-7-21(16-30)26(31)28-23-9-5-4-8-22(23)27/h4-5,8-13,15,21H,6-7,14,16H2,1-3H3,(H,28,31)/b13-12+/t21-/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-(2-fluorophenyl)piperidine-3-carboxamide?
(3S)-1-[[5-[(E)-2-(2,5-dimethylphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(2-fluorophenyl)piperidine-3-carboxamide has a molecular weight of 497.59 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 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-(2-fluorophenyl)piperidine-3-carboxamide is sourced from PubChem (CID 92887268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).