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

C27H31N3O5S — CID 50760307

IUPAC1-[[5-[(E)-2-(2,5-dimethylphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(4-methoxyphenyl)piperidine-3-carboxamide
SMILESCOc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3c(C)noc3/C=C/c3cc(C)ccc3C)C2)cc1
InChIInChI=1S/C27H31N3O5S/c1-18-7-8-19(2)21(16-18)9-14-25-26(20(3)29-35-25)36(32,33)30-15-5-6-22(17-30)27(31)28-23-10-12-24(34-4)13-11-23/h7-14,16,22H,5-6,15,17H2,1-4H3,(H,28,31)/b14-9+
InChIKeyIVZKUUUJQHXJQC-NTEUORMPSA-N
MW509.63 g/mol
LogP4.82
Rot. Bonds7

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

1-[[5-[(E)-2-(2,5-dimethylphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(4-methoxyphenyl)piperidine-3-carboxamide (PubChem CID 50760307) has the molecular formula C27H31N3O5S and a molecular weight of 509.63 g/mol. Its IUPAC name is 1-[[5-[(E)-2-(2,5-dimethylphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(4-methoxyphenyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[[5-[(E)-2-(2,5-dimethylphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(4-methoxyphenyl)piperidine-3-carboxamide
PubChem CID50760307
Molecular FormulaC27H31N3O5S
Molecular Weight509.63 g/mol
Exact Mass509.20
IUPAC Name1-[[5-[(E)-2-(2,5-dimethylphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(4-methoxyphenyl)piperidine-3-carboxamide
SMILESCOc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3c(C)noc3/C=C/c3cc(C)ccc3C)C2)cc1
InChIInChI=1S/C27H31N3O5S/c1-18-7-8-19(2)21(16-18)9-14-25-26(20(3)29-35-25)36(32,33)30-15-5-6-22(17-30)27(31)28-23-10-12-24(34-4)13-11-23/h7-14,16,22H,5-6,15,17H2,1-4H3,(H,28,31)/b14-9+
InChIKeyIVZKUUUJQHXJQC-NTEUORMPSA-N
XLogP4.82
TPSA101.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.63
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-chlorophenyl)-1-[[5-[(E)-2-(2,5-dimethylphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide
CID 46283847
(3R)-N-cyclopentyl-1-[[5-[(E)-2-(2,5-dimethylphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide
CID 92864749
N-(2,3-dimethylphenyl)-1-[[5-[(E)-2-(2,5-dimethylphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide
CID 50760387
(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
(3S)-1-[[5-[(E)-2-(2,5-dimethylphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(4-fluoro-2-methylphenyl)piperidine-3-carboxamide
CID 92887318
(3S)-N-(2,4-difluorophenyl)-1-[[5-[(E)-2-(2,5-dimethylphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide
CID 92887254
(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)-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]-N-phenylpiperidine-3-carboxamide
CID 92887399
(3S)-1-(2,5-dimethylphenyl)sulfonyl-N-(4-methoxyphenyl)piperidine-3-carboxamide
CID 100780110
N-(2,5-dimethylphenyl)-1-[[5-[(Z)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide
CID 20858471
(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
(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

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[(E)-2-(2,5-dimethylphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(4-methoxyphenyl)piperidine-3-carboxamide?
The IUPAC name of 1-[[5-[(E)-2-(2,5-dimethylphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(4-methoxyphenyl)piperidine-3-carboxamide (CID 50760307) is 1-[[5-[(E)-2-(2,5-dimethylphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(4-methoxyphenyl)piperidine-3-carboxamide.
What is the SMILES notation for 1-[[5-[(E)-2-(2,5-dimethylphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(4-methoxyphenyl)piperidine-3-carboxamide?
The canonical SMILES for 1-[[5-[(E)-2-(2,5-dimethylphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(4-methoxyphenyl)piperidine-3-carboxamide is COc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3c(C)noc3/C=C/c3cc(C)ccc3C)C2)cc1.
What is the InChIKey of 1-[[5-[(E)-2-(2,5-dimethylphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(4-methoxyphenyl)piperidine-3-carboxamide?
The InChIKey is IVZKUUUJQHXJQC-NTEUORMPSA-N. The full InChI is InChI=1S/C27H31N3O5S/c1-18-7-8-19(2)21(16-18)9-14-25-26(20(3)29-35-25)36(32,33)30-15-5-6-22(17-30)27(31)28-23-10-12-24(34-4)13-11-23/h7-14,16,22H,5-6,15,17H2,1-4H3,(H,28,31)/b14-9+.
What are the key properties of 1-[[5-[(E)-2-(2,5-dimethylphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(4-methoxyphenyl)piperidine-3-carboxamide?
1-[[5-[(E)-2-(2,5-dimethylphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(4-methoxyphenyl)piperidine-3-carboxamide has a molecular weight of 509.63 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[(E)-2-(2,5-dimethylphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(4-methoxyphenyl)piperidine-3-carboxamide is sourced from PubChem (CID 50760307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).