(3R)-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]-N-phenylpiperidine-3-carboxamide

C27H31N3O4S — CID 92887399

IUPAC(3R)-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]-N-phenylpiperidine-3-carboxamide
SMILESCc1cc(C)c(/C=C/c2onc(C)c2S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccccc3)C2)c(C)c1
InChIInChI=1S/C27H31N3O4S/c1-18-15-19(2)24(20(3)16-18)12-13-25-26(21(4)29-34-25)35(32,33)30-14-8-9-22(17-30)27(31)28-23-10-6-5-7-11-23/h5-7,10-13,15-16,22H,8-9,14,17H2,1-4H3,(H,28,31)/b13-12+/t22-/m1/s1
InChIKeyNBBXFYXPOXWOID-CHHLAKQQSA-N
MW493.63 g/mol
LogP5.12
Rot. Bonds6

About (3R)-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]-N-phenylpiperidine-3-carboxamide

(3R)-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]-N-phenylpiperidine-3-carboxamide (PubChem CID 92887399) has the molecular formula C27H31N3O4S and a molecular weight of 493.63 g/mol. Its IUPAC name is (3R)-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]-N-phenylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]-N-phenylpiperidine-3-carboxamide
PubChem CID92887399
Molecular FormulaC27H31N3O4S
Molecular Weight493.63 g/mol
Exact Mass493.20
IUPAC Name(3R)-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]-N-phenylpiperidine-3-carboxamide
SMILESCc1cc(C)c(/C=C/c2onc(C)c2S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccccc3)C2)c(C)c1
InChIInChI=1S/C27H31N3O4S/c1-18-15-19(2)24(20(3)16-18)12-13-25-26(21(4)29-34-25)35(32,33)30-14-8-9-22(17-30)27(31)28-23-10-6-5-7-11-23/h5-7,10-13,15-16,22H,8-9,14,17H2,1-4H3,(H,28,31)/b13-12+/t22-/m1/s1
InChIKeyNBBXFYXPOXWOID-CHHLAKQQSA-N
XLogP5.12
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.63
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-acetylphenyl)-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide
CID 46283895
(3S)-N-(3-methoxyphenyl)-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide
CID 92887338
(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
(3R)-N-methyl-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide
CID 92864807
N-(2-methoxyphenyl)-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide
CID 50760329
[(3R)-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]-[(3S)-3-phenylpyrrolidin-1-yl]methanone
CID 99733799
azepan-1-yl-[(3R)-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]methanone
CID 92864805
1-[[3-methyl-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]sulfonyl]-N-(4-propan-2-ylphenyl)piperidine-3-carboxamide
CID 20950563
N-(4-chlorophenyl)-1-[[5-[(E)-2-(2,5-dimethylphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide
CID 46283847
(2-methyl-2,3-dihydroindol-1-yl)-[1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]methanone
CID 50760378
N-(3-methoxyphenyl)-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide
CID 46351731
(3R)-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]-N-(3-methylsulfanylphenyl)piperidine-3-carboxamide
CID 92864633

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]-N-phenylpiperidine-3-carboxamide?
The IUPAC name of (3R)-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]-N-phenylpiperidine-3-carboxamide (CID 92887399) is (3R)-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]-N-phenylpiperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]-N-phenylpiperidine-3-carboxamide?
The canonical SMILES for (3R)-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]-N-phenylpiperidine-3-carboxamide is Cc1cc(C)c(/C=C/c2onc(C)c2S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccccc3)C2)c(C)c1.
What is the InChIKey of (3R)-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]-N-phenylpiperidine-3-carboxamide?
The InChIKey is NBBXFYXPOXWOID-CHHLAKQQSA-N. The full InChI is InChI=1S/C27H31N3O4S/c1-18-15-19(2)24(20(3)16-18)12-13-25-26(21(4)29-34-25)35(32,33)30-14-8-9-22(17-30)27(31)28-23-10-6-5-7-11-23/h5-7,10-13,15-16,22H,8-9,14,17H2,1-4H3,(H,28,31)/b13-12+/t22-/m1/s1.
What are the key properties of (3R)-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]-N-phenylpiperidine-3-carboxamide?
(3R)-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]-N-phenylpiperidine-3-carboxamide has a molecular weight of 493.63 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]-N-phenylpiperidine-3-carboxamide is sourced from PubChem (CID 92887399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).