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

C29H33N3O6S — CID 46351757

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide
SMILESCc1cc(C)c(/C=C/c2onc(C)c2S(=O)(=O)N2CCC(C(=O)NCc3ccc4c(c3)OCO4)CC2)c(C)c1
InChIInChI=1S/C29H33N3O6S/c1-18-13-19(2)24(20(3)14-18)6-8-26-28(21(4)31-38-26)39(34,35)32-11-9-23(10-12-32)29(33)30-16-22-5-7-25-27(15-22)37-17-36-25/h5-8,13-15,23H,9-12,16-17H2,1-4H3,(H,30,33)/b8-6+
InChIKeyQJENDDKPVMVKQX-SOFGYWHQSA-N
MW551.67 g/mol
LogP4.52
Rot. Bonds7

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

N-(1,3-benzodioxol-5-ylmethyl)-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide (PubChem CID 46351757) has the molecular formula C29H33N3O6S and a molecular weight of 551.67 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide
PubChem CID46351757
Molecular FormulaC29H33N3O6S
Molecular Weight551.67 g/mol
Exact Mass551.21
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide
SMILESCc1cc(C)c(/C=C/c2onc(C)c2S(=O)(=O)N2CCC(C(=O)NCc3ccc4c(c3)OCO4)CC2)c(C)c1
InChIInChI=1S/C29H33N3O6S/c1-18-13-19(2)24(20(3)14-18)6-8-26-28(21(4)31-38-26)39(34,35)32-11-9-23(10-12-32)29(33)30-16-22-5-7-25-27(15-22)37-17-36-25/h5-8,13-15,23H,9-12,16-17H2,1-4H3,(H,30,33)/b8-6+
InChIKeyQJENDDKPVMVKQX-SOFGYWHQSA-N
XLogP4.52
TPSA110.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.67
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(1,3-benzodioxol-5-ylmethyl)-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide with MolForge

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Related Compounds

N-cyclopropyl-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide
CID 46351779
(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
1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 20969675
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)-N-methyl-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide
CID 92864807
1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 46351635
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)sulfonylpiperidine-4-carboxamide
CID 1077664
N-[(6-methyl-1H-benzimidazol-2-yl)methyl]-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide
CID 46351515
N-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxamide
CID 55637034
N-(1,3-benzodioxol-5-ylmethyl)-1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxamide
CID 2210411
N-[(3,5-difluorophenyl)methyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxamide
CID 55596929
N-(1,3-benzodioxol-5-ylmethyl)-1-(5-chlorothiophen-2-yl)sulfonylpiperidine-4-carboxamide
CID 56835731

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide (CID 46351757) is N-(1,3-benzodioxol-5-ylmethyl)-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide is Cc1cc(C)c(/C=C/c2onc(C)c2S(=O)(=O)N2CCC(C(=O)NCc3ccc4c(c3)OCO4)CC2)c(C)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide?
The InChIKey is QJENDDKPVMVKQX-SOFGYWHQSA-N. The full InChI is InChI=1S/C29H33N3O6S/c1-18-13-19(2)24(20(3)14-18)6-8-26-28(21(4)31-38-26)39(34,35)32-11-9-23(10-12-32)29(33)30-16-22-5-7-25-27(15-22)37-17-36-25/h5-8,13-15,23H,9-12,16-17H2,1-4H3,(H,30,33)/b8-6+.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide has a molecular weight of 551.67 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide is sourced from PubChem (CID 46351757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).