[4-(3-chlorophenyl)piperazin-1-yl]-[1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]methanone

C29H33ClN4O4S — CID 46351429

IUPAC[4-(3-chlorophenyl)piperazin-1-yl]-[1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]methanone
SMILESCc1ccc(/C=C/c2onc(C)c2S(=O)(=O)N2CCC(C(=O)N3CCN(c4cccc(Cl)c4)CC3)CC2)cc1
InChIInChI=1S/C29H33ClN4O4S/c1-21-6-8-23(9-7-21)10-11-27-28(22(2)31-38-27)39(36,37)34-14-12-24(13-15-34)29(35)33-18-16-32(17-19-33)26-5-3-4-25(30)20-26/h3-11,20,24H,12-19H2,1-2H3/b11-10+
InChIKeyJADBHDSVLGIBRM-ZHACJKMWSA-N
MW569.13 g/mol
LogP4.86
Rot. Bonds6

About [4-(3-chlorophenyl)piperazin-1-yl]-[1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]methanone

[4-(3-chlorophenyl)piperazin-1-yl]-[1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]methanone (PubChem CID 46351429) has the molecular formula C29H33ClN4O4S and a molecular weight of 569.13 g/mol. Its IUPAC name is [4-(3-chlorophenyl)piperazin-1-yl]-[1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]methanone.

Molecular Properties

Compound Name[4-(3-chlorophenyl)piperazin-1-yl]-[1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]methanone
PubChem CID46351429
Molecular FormulaC29H33ClN4O4S
Molecular Weight569.13 g/mol
Exact Mass568.19
IUPAC Name[4-(3-chlorophenyl)piperazin-1-yl]-[1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]methanone
SMILESCc1ccc(/C=C/c2onc(C)c2S(=O)(=O)N2CCC(C(=O)N3CCN(c4cccc(Cl)c4)CC3)CC2)cc1
InChIInChI=1S/C29H33ClN4O4S/c1-21-6-8-23(9-7-21)10-11-27-28(22(2)31-38-27)39(36,37)34-14-12-24(13-15-34)29(35)33-18-16-32(17-19-33)26-5-3-4-25(30)20-26/h3-11,20,24H,12-19H2,1-2H3/b11-10+
InChIKeyJADBHDSVLGIBRM-ZHACJKMWSA-N
XLogP4.86
TPSA86.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.13
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(3-chlorophenyl)piperazin-1-yl]-[1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]methanone
CID 46351858
[1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 20969689
[1-[[3-methyl-5-[2-(3-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 71830069
[4-(4-chlorophenyl)piperazin-1-yl]-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]methanone
CID 3240304
N-methyl-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]-N-(4-methylphenyl)piperidine-4-carboxamide
CID 46351494
[(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-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]-N-(6-methyl-2-pyridinyl)piperidine-4-carboxamide
CID 22576693
(2-methyl-2,3-dihydroindol-1-yl)-[1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]methanone
CID 46351487
N-(2-chloro-4-fluorophenyl)-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide
CID 22576701
N-[(2S)-butan-2-yl]-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide
CID 92875129
[1-[[3-methyl-5-[(E)-2-thiophen-2-ylethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 20969722
methyl 4-[[1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carbonyl]amino]benzoate
CID 46351505

Frequently Asked Questions

What is the IUPAC name of [4-(3-chlorophenyl)piperazin-1-yl]-[1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]methanone?
The IUPAC name of [4-(3-chlorophenyl)piperazin-1-yl]-[1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]methanone (CID 46351429) is [4-(3-chlorophenyl)piperazin-1-yl]-[1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]methanone.
What is the SMILES notation for [4-(3-chlorophenyl)piperazin-1-yl]-[1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]methanone?
The canonical SMILES for [4-(3-chlorophenyl)piperazin-1-yl]-[1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]methanone is Cc1ccc(/C=C/c2onc(C)c2S(=O)(=O)N2CCC(C(=O)N3CCN(c4cccc(Cl)c4)CC3)CC2)cc1.
What is the InChIKey of [4-(3-chlorophenyl)piperazin-1-yl]-[1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]methanone?
The InChIKey is JADBHDSVLGIBRM-ZHACJKMWSA-N. The full InChI is InChI=1S/C29H33ClN4O4S/c1-21-6-8-23(9-7-21)10-11-27-28(22(2)31-38-27)39(36,37)34-14-12-24(13-15-34)29(35)33-18-16-32(17-19-33)26-5-3-4-25(30)20-26/h3-11,20,24H,12-19H2,1-2H3/b11-10+.
What are the key properties of [4-(3-chlorophenyl)piperazin-1-yl]-[1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]methanone?
[4-(3-chlorophenyl)piperazin-1-yl]-[1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]methanone has a molecular weight of 569.13 g/mol, XLogP of 4.86, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-chlorophenyl)piperazin-1-yl]-[1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]methanone is sourced from PubChem (CID 46351429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).