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

C22H29N3O4S — CID 92864807

IUPAC(3R)-N-methyl-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide
SMILESCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2c(C)noc2/C=C/c2c(C)cc(C)cc2C)C1
InChIInChI=1S/C22H29N3O4S/c1-14-11-15(2)19(16(3)12-14)8-9-20-21(17(4)24-29-20)30(27,28)25-10-6-7-18(13-25)22(26)23-5/h8-9,11-12,18H,6-7,10,13H2,1-5H3,(H,23,26)/b9-8+/t18-/m1/s1
InChIKeyQJSDZKRTQAXDRE-GFOMBABLSA-N
MW431.56 g/mol
LogP3.23
Rot. Bonds5

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

(3R)-N-methyl-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide (PubChem CID 92864807) has the molecular formula C22H29N3O4S and a molecular weight of 431.56 g/mol. Its IUPAC name is (3R)-N-methyl-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-methyl-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide
PubChem CID92864807
Molecular FormulaC22H29N3O4S
Molecular Weight431.56 g/mol
Exact Mass431.19
IUPAC Name(3R)-N-methyl-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide
SMILESCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2c(C)noc2/C=C/c2c(C)cc(C)cc2C)C1
InChIInChI=1S/C22H29N3O4S/c1-14-11-15(2)19(16(3)12-14)8-9-20-21(17(4)24-29-20)30(27,28)25-10-6-7-18(13-25)22(26)23-5/h8-9,11-12,18H,6-7,10,13H2,1-5H3,(H,23,26)/b9-8+/t18-/m1/s1
InChIKeyQJSDZKRTQAXDRE-GFOMBABLSA-N
XLogP3.23
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
(3R)-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]-N-phenylpiperidine-3-carboxamide
CID 92887399
(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
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
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
(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-methyl-1-[[3-methyl-5-[(E)-2-thiophen-2-ylethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide
CID 92708621
(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
(3R)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-methylpiperidine-3-carboxamide
CID 92864691
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-cyclopentyl-1-[[5-[(E)-2-(2,5-dimethylphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide
CID 92864749

Frequently Asked Questions

What is the IUPAC name of (3R)-N-methyl-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide?
The IUPAC name of (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) is (3R)-N-methyl-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 (3R)-N-methyl-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-N-methyl-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide is CNC(=O)[C@@H]1CCCN(S(=O)(=O)c2c(C)noc2/C=C/c2c(C)cc(C)cc2C)C1.
What is the InChIKey of (3R)-N-methyl-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide?
The InChIKey is QJSDZKRTQAXDRE-GFOMBABLSA-N. The full InChI is InChI=1S/C22H29N3O4S/c1-14-11-15(2)19(16(3)12-14)8-9-20-21(17(4)24-29-20)30(27,28)25-10-6-7-18(13-25)22(26)23-5/h8-9,11-12,18H,6-7,10,13H2,1-5H3,(H,23,26)/b9-8+/t18-/m1/s1.
What are the key properties of (3R)-N-methyl-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide?
(3R)-N-methyl-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 431.56 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-methyl-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 92864807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).