(4S)-4-benzyl-2-[1-[(R)-(4-methylphenyl)sulfinyl]ethyl]-4,5-dihydro-1,3-oxazole

C19H21NO2S — CID 10936328

IUPAC(4S)-4-benzyl-2-[1-[(R)-(4-methylphenyl)sulfinyl]ethyl]-4,5-dihydro-1,3-oxazole
SMILESCc1ccc([S@](=O)C(C)C2=N[C@@H](Cc3ccccc3)CO2)cc1
InChIInChI=1S/C19H21NO2S/c1-14-8-10-18(11-9-14)23(21)15(2)19-20-17(13-22-19)12-16-6-4-3-5-7-16/h3-11,15,17H,12-13H2,1-2H3/t15?,17-,23+/m0/s1
InChIKeySQWKGPQHIZANRC-PDMWTRECSA-N
MW327.45 g/mol
LogP3.53
Rot. Bonds5

About (4S)-4-benzyl-2-[1-[(R)-(4-methylphenyl)sulfinyl]ethyl]-4,5-dihydro-1,3-oxazole

(4S)-4-benzyl-2-[1-[(R)-(4-methylphenyl)sulfinyl]ethyl]-4,5-dihydro-1,3-oxazole (PubChem CID 10936328) has the molecular formula C19H21NO2S and a molecular weight of 327.45 g/mol. Its IUPAC name is (4S)-4-benzyl-2-[1-[(R)-(4-methylphenyl)sulfinyl]ethyl]-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S)-4-benzyl-2-[1-[(R)-(4-methylphenyl)sulfinyl]ethyl]-4,5-dihydro-1,3-oxazole
PubChem CID10936328
Molecular FormulaC19H21NO2S
Molecular Weight327.45 g/mol
Exact Mass327.13
IUPAC Name(4S)-4-benzyl-2-[1-[(R)-(4-methylphenyl)sulfinyl]ethyl]-4,5-dihydro-1,3-oxazole
SMILESCc1ccc([S@](=O)C(C)C2=N[C@@H](Cc3ccccc3)CO2)cc1
InChIInChI=1S/C19H21NO2S/c1-14-8-10-18(11-9-14)23(21)15(2)19-20-17(13-22-19)12-16-6-4-3-5-7-16/h3-11,15,17H,12-13H2,1-2H3/t15?,17-,23+/m0/s1
InChIKeySQWKGPQHIZANRC-PDMWTRECSA-N
XLogP3.53
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4S,5S)-4-(4-methylphenyl)sulfonyl-5-(2-phenylethyl)-4,5-dihydro-1,3-oxazole
CID 11121041
(4S,5R)-4-(Fluoromethyl)-5-[4-(methylsulfinyl)phenyl]-2-phenyl-4,5-dihydro-1,3-oxazole
CID 59699464
3-Fluoro-6-(4-methylsulfonylphenyl)-2-(thiolan-2-ylmethoxy)-2,3,4,5-tetrahydropyridine
CID 156169962
3-Fluoro-2-(4-methylsulfonylphenyl)-6-(thiolan-2-ylmethoxy)-2,3,4,5-tetrahydropyridine
CID 156169976
(4S)-2-[(1R,2R,3S)-3-(benzenesulfonyl)-2-phenylcyclohexyl]-4-tert-butyl-4,5-dihydro-1,3-oxazole
CID 11304838
(4S,5S)-5-benzyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole
CID 96536285
(4S,5S)-4-(4-methylphenyl)sulfonyl-5-(5-phenylpentyl)-4,5-dihydro-1,3-oxazole
CID 134907366
(4S,5S)-4-(4-methylphenyl)sulfonyl-5-(6-phenylhexyl)-4,5-dihydro-1,3-oxazole
CID 134907367
(4S,5S)-4-(4-methylphenyl)sulfonyl-5-(3-phenylpropyl)-4,5-dihydro-1,3-oxazole
CID 134907385
(4S,5S)-4-(4-methylphenyl)sulfonyl-5-(4-phenylbutyl)-4,5-dihydro-1,3-oxazole
CID 134907386
(4S,5S)-5-hexyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole
CID 134907433
(4S,5S)-5-heptyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole
CID 134907434

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-2-[1-[(R)-(4-methylphenyl)sulfinyl]ethyl]-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S)-4-benzyl-2-[1-[(R)-(4-methylphenyl)sulfinyl]ethyl]-4,5-dihydro-1,3-oxazole (CID 10936328) is (4S)-4-benzyl-2-[1-[(R)-(4-methylphenyl)sulfinyl]ethyl]-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S)-4-benzyl-2-[1-[(R)-(4-methylphenyl)sulfinyl]ethyl]-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S)-4-benzyl-2-[1-[(R)-(4-methylphenyl)sulfinyl]ethyl]-4,5-dihydro-1,3-oxazole is Cc1ccc([S@](=O)C(C)C2=N[C@@H](Cc3ccccc3)CO2)cc1.
What is the InChIKey of (4S)-4-benzyl-2-[1-[(R)-(4-methylphenyl)sulfinyl]ethyl]-4,5-dihydro-1,3-oxazole?
The InChIKey is SQWKGPQHIZANRC-PDMWTRECSA-N. The full InChI is InChI=1S/C19H21NO2S/c1-14-8-10-18(11-9-14)23(21)15(2)19-20-17(13-22-19)12-16-6-4-3-5-7-16/h3-11,15,17H,12-13H2,1-2H3/t15?,17-,23+/m0/s1.
What are the key properties of (4S)-4-benzyl-2-[1-[(R)-(4-methylphenyl)sulfinyl]ethyl]-4,5-dihydro-1,3-oxazole?
(4S)-4-benzyl-2-[1-[(R)-(4-methylphenyl)sulfinyl]ethyl]-4,5-dihydro-1,3-oxazole has a molecular weight of 327.45 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-2-[1-[(R)-(4-methylphenyl)sulfinyl]ethyl]-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 10936328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).