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

C24H32N4O4S — CID 92887086

IUPAC[(3S)-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCc1ccc(/C=C/c2onc(C)c2S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(C)CC3)C2)cc1
InChIInChI=1S/C24H32N4O4S/c1-18-6-8-20(9-7-18)10-11-22-23(19(2)25-32-22)33(30,31)28-12-4-5-21(17-28)24(29)27-15-13-26(3)14-16-27/h6-11,21H,4-5,12-17H2,1-3H3/b11-10+/t21-/m0/s1
InChIKeyIBAKRCYQIVPPKR-ZJVMWOEPSA-N
MW472.61 g/mol
LogP2.64
Rot. Bonds5

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

[(3S)-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 92887086) has the molecular formula C24H32N4O4S and a molecular weight of 472.61 g/mol. Its IUPAC name is [(3S)-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[(3S)-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID92887086
Molecular FormulaC24H32N4O4S
Molecular Weight472.61 g/mol
Exact Mass472.21
IUPAC Name[(3S)-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCc1ccc(/C=C/c2onc(C)c2S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(C)CC3)C2)cc1
InChIInChI=1S/C24H32N4O4S/c1-18-6-8-20(9-7-18)10-11-22-23(19(2)25-32-22)33(30,31)28-12-4-5-21(17-28)24(29)27-15-13-26(3)14-16-27/h6-11,21H,4-5,12-17H2,1-3H3/b11-10+/t21-/m0/s1
InChIKeyIBAKRCYQIVPPKR-ZJVMWOEPSA-N
XLogP2.64
TPSA86.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.61
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(3S)-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone with MolForge

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Related Compounds

[1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 20969689
[(2S)-2-ethylpiperidin-1-yl]-[(3S)-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]methanone
CID 92887066
3,4-dihydro-2H-quinolin-1-yl-[(3R)-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]methanone
CID 92887075
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)-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-(4-cyanophenyl)-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide
CID 46283785
N-[2-(dimethylamino)ethyl]-N-ethyl-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide
CID 46351995
(3R)-1-[[3-methyl-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]sulfonyl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 92724998
[(3R)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]-(4-propylpiperazin-1-yl)methanone
CID 92887197
N-(4-chloro-2-fluorophenyl)-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide
CID 46283795
(3S)-N-benzyl-1-[[3-methyl-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide
CID 92725019
(3R)-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]-N-(3-methylsulfanylphenyl)piperidine-3-carboxamide
CID 92864633

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [(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) is [(3S)-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [(3S)-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [(3S)-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone is Cc1ccc(/C=C/c2onc(C)c2S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(C)CC3)C2)cc1.
What is the InChIKey of [(3S)-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is IBAKRCYQIVPPKR-ZJVMWOEPSA-N. The full InChI is InChI=1S/C24H32N4O4S/c1-18-6-8-20(9-7-18)10-11-22-23(19(2)25-32-22)33(30,31)28-12-4-5-21(17-28)24(29)27-15-13-26(3)14-16-27/h6-11,21H,4-5,12-17H2,1-3H3/b11-10+/t21-/m0/s1.
What are the key properties of [(3S)-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone?
[(3S)-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 472.61 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 92887086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).