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

C28H31N3O4S — CID 92887075

IUPAC3,4-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
SMILESCc1ccc(/C=C/c2onc(C)c2S(=O)(=O)N2CCC[C@@H](C(=O)N3CCCc4ccccc43)C2)cc1
InChIInChI=1S/C28H31N3O4S/c1-20-11-13-22(14-12-20)15-16-26-27(21(2)29-35-26)36(33,34)30-17-5-9-24(19-30)28(32)31-18-6-8-23-7-3-4-10-25(23)31/h3-4,7,10-16,24H,5-6,8-9,17-19H2,1-2H3/b16-15+/t24-/m1/s1
InChIKeyUCZBBNRPEYODBL-RFAWQRTRSA-N
MW505.64 g/mol
LogP4.84
Rot. Bonds5

About 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

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 (PubChem CID 92887075) has the molecular formula C28H31N3O4S and a molecular weight of 505.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,4-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
PubChem CID92887075
Molecular FormulaC28H31N3O4S
Molecular Weight505.64 g/mol
Exact Mass505.20
IUPAC Name3,4-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
SMILESCc1ccc(/C=C/c2onc(C)c2S(=O)(=O)N2CCC[C@@H](C(=O)N3CCCc4ccccc43)C2)cc1
InChIInChI=1S/C28H31N3O4S/c1-20-11-13-22(14-12-20)15-16-26-27(21(2)29-35-26)36(33,34)30-17-5-9-24(19-30)28(32)31-18-6-8-23-7-3-4-10-25(23)31/h3-4,7,10-16,24H,5-6,8-9,17-19H2,1-2H3/b16-15+/t24-/m1/s1
InChIKeyUCZBBNRPEYODBL-RFAWQRTRSA-N
XLogP4.84
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.64
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
[(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
[(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
(3R)-1-[[3-methyl-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]sulfonyl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 92724998
N-(4-cyanophenyl)-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide
CID 46283785
(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
(3R)-N-cyclopentyl-1-[[3-methyl-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide
CID 92724986
(2-methyl-2,3-dihydroindol-1-yl)-[1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]methanone
CID 50760378
(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
(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-(dimethylamino)ethyl]-N-ethyl-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide
CID 46351995

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(/C=C/c2onc(C)c2S(=O)(=O)N2CCC[C@@H](C(=O)N3CCCc4ccccc43)C2)cc1.
What is the InChIKey of 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?
The InChIKey is UCZBBNRPEYODBL-RFAWQRTRSA-N. The full InChI is InChI=1S/C28H31N3O4S/c1-20-11-13-22(14-12-20)15-16-26-27(21(2)29-35-26)36(33,34)30-17-5-9-24(19-30)28(32)31-18-6-8-23-7-3-4-10-25(23)31/h3-4,7,10-16,24H,5-6,8-9,17-19H2,1-2H3/b16-15+/t24-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 505.64 g/mol, XLogP of 4.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 92887075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).