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

C29H33N3O5S — CID 46283895

IUPACN-(3-acetylphenyl)-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide
SMILESCC(=O)c1cccc(NC(=O)C2CCCN(S(=O)(=O)c3c(C)noc3/C=C/c3c(C)cc(C)cc3C)C2)c1
InChIInChI=1S/C29H33N3O5S/c1-18-14-19(2)26(20(3)15-18)11-12-27-28(21(4)31-37-27)38(35,36)32-13-7-9-24(17-32)29(34)30-25-10-6-8-23(16-25)22(5)33/h6,8,10-12,14-16,24H,7,9,13,17H2,1-5H3,(H,30,34)/b12-11+
InChIKeyNPGNBXLVISRTEQ-VAWYXSNFSA-N
MW535.67 g/mol
LogP5.32
Rot. Bonds7

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

N-(3-acetylphenyl)-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide (PubChem CID 46283895) has the molecular formula C29H33N3O5S and a molecular weight of 535.67 g/mol. Its IUPAC name is N-(3-acetylphenyl)-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide
PubChem CID46283895
Molecular FormulaC29H33N3O5S
Molecular Weight535.67 g/mol
Exact Mass535.21
IUPAC NameN-(3-acetylphenyl)-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide
SMILESCC(=O)c1cccc(NC(=O)C2CCCN(S(=O)(=O)c3c(C)noc3/C=C/c3c(C)cc(C)cc3C)C2)c1
InChIInChI=1S/C29H33N3O5S/c1-18-14-19(2)26(20(3)15-18)11-12-27-28(21(4)31-37-27)38(35,36)32-13-7-9-24(17-32)29(34)30-25-10-6-8-23(16-25)22(5)33/h6,8,10-12,14-16,24H,7,9,13,17H2,1-5H3,(H,30,34)/b12-11+
InChIKeyNPGNBXLVISRTEQ-VAWYXSNFSA-N
XLogP5.32
TPSA109.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.67
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]-N-phenylpiperidine-3-carboxamide
CID 92887399
(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
(3S)-N-(3-acetylphenyl)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide
CID 92864696
(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)-N-benzyl-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide
CID 92887391
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
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
N-(3-chlorophenyl)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide
CID 46283804
[(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
N-(3-acetylphenyl)-1-[[3-methyl-5-[(E)-2-thiophen-2-ylethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide
CID 20858514

Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide?
The IUPAC name of 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) is N-(3-acetylphenyl)-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide.
What is the SMILES notation for N-(3-acetylphenyl)-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide?
The canonical SMILES for N-(3-acetylphenyl)-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide is CC(=O)c1cccc(NC(=O)C2CCCN(S(=O)(=O)c3c(C)noc3/C=C/c3c(C)cc(C)cc3C)C2)c1.
What is the InChIKey of N-(3-acetylphenyl)-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide?
The InChIKey is NPGNBXLVISRTEQ-VAWYXSNFSA-N. The full InChI is InChI=1S/C29H33N3O5S/c1-18-14-19(2)26(20(3)15-18)11-12-27-28(21(4)31-37-27)38(35,36)32-13-7-9-24(17-32)29(34)30-25-10-6-8-23(16-25)22(5)33/h6,8,10-12,14-16,24H,7,9,13,17H2,1-5H3,(H,30,34)/b12-11+.
What are the key properties of N-(3-acetylphenyl)-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide?
N-(3-acetylphenyl)-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide has a molecular weight of 535.67 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide is sourced from PubChem (CID 46283895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).