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

C21H28N4O5S — CID 94243936

IUPAC(3S)-1-[[5-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(2-methoxyphenyl)piperidine-3-carboxamide
SMILESCOc1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2c(C)noc2/C=C/N(C)C)C1
InChIInChI=1S/C21H28N4O5S/c1-15-20(19(30-23-15)11-13-24(2)3)31(27,28)25-12-7-8-16(14-25)21(26)22-17-9-5-6-10-18(17)29-4/h5-6,9-11,13,16H,7-8,12,14H2,1-4H3,(H,22,26)/b13-11+/t16-/m0/s1
InChIKeyATYXYJPBRLRACX-BYIUCRAPSA-N
MW448.55 g/mol
LogP2.56
Rot. Bonds7

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

(3S)-1-[[5-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(2-methoxyphenyl)piperidine-3-carboxamide (PubChem CID 94243936) has the molecular formula C21H28N4O5S and a molecular weight of 448.55 g/mol. Its IUPAC name is (3S)-1-[[5-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(2-methoxyphenyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[[5-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(2-methoxyphenyl)piperidine-3-carboxamide
PubChem CID94243936
Molecular FormulaC21H28N4O5S
Molecular Weight448.55 g/mol
Exact Mass448.18
IUPAC Name(3S)-1-[[5-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(2-methoxyphenyl)piperidine-3-carboxamide
SMILESCOc1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2c(C)noc2/C=C/N(C)C)C1
InChIInChI=1S/C21H28N4O5S/c1-15-20(19(30-23-15)11-13-24(2)3)31(27,28)25-12-7-8-16(14-25)21(26)22-17-9-5-6-10-18(17)29-4/h5-6,9-11,13,16H,7-8,12,14H2,1-4H3,(H,22,26)/b13-11+/t16-/m0/s1
InChIKeyATYXYJPBRLRACX-BYIUCRAPSA-N
XLogP2.56
TPSA104.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3S)-1-[[5-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(2-methoxy-5-methylphenyl)piperidine-3-carboxamide
CID 94243922
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
(3S)-1-[[5-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(2,4-dimethylphenyl)piperidine-3-carboxamide
CID 94243888
(3R)-N-(2-methoxy-5-methylphenyl)-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide
CID 92887115
N-(2-methoxyphenyl)-1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-3-carboxamide
CID 42654998
2,3-dihydroindol-1-yl-[(3S)-1-[[5-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]methanone
CID 94243870
1-[[5-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
CID 5309162
1-[[5-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(2-methylcyclohexyl)piperidine-3-carboxamide
CID 5308588
(3S)-1-(dimethylsulfamoyl)-N-(2-methoxyphenyl)piperidine-3-carboxamide
CID 28575034
N-(2-methylphenyl)-1-[[3-methyl-5-[(E)-2-thiophen-2-ylethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide
CID 20879653
N-(4,5-dimethoxy-2-methylphenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxamide
CID 24532242
(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

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[5-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(2-methoxyphenyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[[5-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(2-methoxyphenyl)piperidine-3-carboxamide (CID 94243936) is (3S)-1-[[5-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(2-methoxyphenyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[[5-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(2-methoxyphenyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[[5-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(2-methoxyphenyl)piperidine-3-carboxamide is COc1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2c(C)noc2/C=C/N(C)C)C1.
What is the InChIKey of (3S)-1-[[5-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(2-methoxyphenyl)piperidine-3-carboxamide?
The InChIKey is ATYXYJPBRLRACX-BYIUCRAPSA-N. The full InChI is InChI=1S/C21H28N4O5S/c1-15-20(19(30-23-15)11-13-24(2)3)31(27,28)25-12-7-8-16(14-25)21(26)22-17-9-5-6-10-18(17)29-4/h5-6,9-11,13,16H,7-8,12,14H2,1-4H3,(H,22,26)/b13-11+/t16-/m0/s1.
What are the key properties of (3S)-1-[[5-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(2-methoxyphenyl)piperidine-3-carboxamide?
(3S)-1-[[5-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(2-methoxyphenyl)piperidine-3-carboxamide has a molecular weight of 448.55 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[[5-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(2-methoxyphenyl)piperidine-3-carboxamide is sourced from PubChem (CID 94243936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).