[1-[[5-[(E)-2-(2,5-dimethylphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone

C29H35N5O4S — CID 46283867

IUPAC[1-[[5-[(E)-2-(2,5-dimethylphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
SMILESCc1ccc(C)c(/C=C/c2onc(C)c2S(=O)(=O)N2CCCC(C(=O)N3CCN(c4ccccn4)CC3)C2)c1
InChIInChI=1S/C29H35N5O4S/c1-21-9-10-22(2)24(19-21)11-12-26-28(23(3)31-38-26)39(36,37)34-14-6-7-25(20-34)29(35)33-17-15-32(16-18-33)27-8-4-5-13-30-27/h4-5,8-13,19,25H,6-7,14-18,20H2,1-3H3/b12-11+
InChIKeyVWFRBZFKGGYVJF-VAWYXSNFSA-N
MW549.70 g/mol
LogP3.91
Rot. Bonds6

About [1-[[5-[(E)-2-(2,5-dimethylphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone

[1-[[5-[(E)-2-(2,5-dimethylphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone (PubChem CID 46283867) has the molecular formula C29H35N5O4S and a molecular weight of 549.70 g/mol. Its IUPAC name is [1-[[5-[(E)-2-(2,5-dimethylphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-[[5-[(E)-2-(2,5-dimethylphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
PubChem CID46283867
Molecular FormulaC29H35N5O4S
Molecular Weight549.70 g/mol
Exact Mass549.24
IUPAC Name[1-[[5-[(E)-2-(2,5-dimethylphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
SMILESCc1ccc(C)c(/C=C/c2onc(C)c2S(=O)(=O)N2CCCC(C(=O)N3CCN(c4ccccn4)CC3)C2)c1
InChIInChI=1S/C29H35N5O4S/c1-21-9-10-22(2)24(19-21)11-12-26-28(23(3)31-38-26)39(36,37)34-14-6-7-25(20-34)29(35)33-17-15-32(16-18-33)27-8-4-5-13-30-27/h4-5,8-13,19,25H,6-7,14-18,20H2,1-3H3/b12-11+
InChIKeyVWFRBZFKGGYVJF-VAWYXSNFSA-N
XLogP3.91
TPSA99.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.70
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [1-[[5-[(E)-2-(2,5-dimethylphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone with MolForge

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Related Compounds

(3R)-N-cyclopentyl-1-[[5-[(E)-2-(2,5-dimethylphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide
CID 92864749
(3S)-N-benzyl-1-[[5-[(E)-2-(2,5-dimethylphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-methylpiperidine-3-carboxamide
CID 92887246
(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
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-methyl-N-(3-methylphenyl)piperidine-3-carboxamide
CID 92887322
N-(4-chlorophenyl)-1-[[5-[(E)-2-(2,5-dimethylphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide
CID 46283847
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
[(3S)-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 92887086
1-[[5-[(E)-2-(2,5-dimethylphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(4-methoxyphenyl)piperidine-3-carboxamide
CID 50760307
(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
[(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

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]piperidin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [1-[[5-[(E)-2-(2,5-dimethylphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone (CID 46283867) is [1-[[5-[(E)-2-(2,5-dimethylphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-[[5-[(E)-2-(2,5-dimethylphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [1-[[5-[(E)-2-(2,5-dimethylphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone is Cc1ccc(C)c(/C=C/c2onc(C)c2S(=O)(=O)N2CCCC(C(=O)N3CCN(c4ccccn4)CC3)C2)c1.
What is the InChIKey of [1-[[5-[(E)-2-(2,5-dimethylphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The InChIKey is VWFRBZFKGGYVJF-VAWYXSNFSA-N. The full InChI is InChI=1S/C29H35N5O4S/c1-21-9-10-22(2)24(19-21)11-12-26-28(23(3)31-38-26)39(36,37)34-14-6-7-25(20-34)29(35)33-17-15-32(16-18-33)27-8-4-5-13-30-27/h4-5,8-13,19,25H,6-7,14-18,20H2,1-3H3/b12-11+.
What are the key properties of [1-[[5-[(E)-2-(2,5-dimethylphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
[1-[[5-[(E)-2-(2,5-dimethylphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone has a molecular weight of 549.70 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 7 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]piperidin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 46283867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).