(4S,5S)-4-(methoxymethyl)-5-(4-methylsulfonylphenyl)-2-phenyl-4,5-dihydro-1,3-oxazole

C18H19NO4S — CID 23251250

IUPAC(4S,5S)-4-(methoxymethyl)-5-(4-methylsulfonylphenyl)-2-phenyl-4,5-dihydro-1,3-oxazole
SMILESCOC[C@@H]1N=C(c2ccccc2)O[C@H]1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C18H19NO4S/c1-22-12-16-17(13-8-10-15(11-9-13)24(2,20)21)23-18(19-16)14-6-4-3-5-7-14/h3-11,16-17H,12H2,1-2H3/t16-,17-/m0/s1
InChIKeyBKAFLEWELLBRBC-IRXDYDNUSA-N
MW345.42 g/mol
LogP2.62
Rot. Bonds5

About (4S,5S)-4-(methoxymethyl)-5-(4-methylsulfonylphenyl)-2-phenyl-4,5-dihydro-1,3-oxazole

(4S,5S)-4-(methoxymethyl)-5-(4-methylsulfonylphenyl)-2-phenyl-4,5-dihydro-1,3-oxazole (PubChem CID 23251250) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is (4S,5S)-4-(methoxymethyl)-5-(4-methylsulfonylphenyl)-2-phenyl-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S,5S)-4-(methoxymethyl)-5-(4-methylsulfonylphenyl)-2-phenyl-4,5-dihydro-1,3-oxazole
PubChem CID23251250
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Name(4S,5S)-4-(methoxymethyl)-5-(4-methylsulfonylphenyl)-2-phenyl-4,5-dihydro-1,3-oxazole
SMILESCOC[C@@H]1N=C(c2ccccc2)O[C@H]1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C18H19NO4S/c1-22-12-16-17(13-8-10-15(11-9-13)24(2,20)21)23-18(19-16)14-6-4-3-5-7-14/h3-11,16-17H,12H2,1-2H3/t16-,17-/m0/s1
InChIKeyBKAFLEWELLBRBC-IRXDYDNUSA-N
XLogP2.62
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-Methylsulfanylphenyl)-4-phenyl-4,5-dihydro-1,3-oxazole
CID 14853174
2-(2-Ethylsulfanylphenyl)-4-phenyl-4,5-dihydro-1,3-oxazole
CID 14853176
(4R,5R)-5-phenyl-4-(p-tolylsulfonyl)-4,5-dihydrooxazole
CID 15635064
(4S)-2-[2-[(R)-(4-methylphenyl)sulfinyl]phenyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole
CID 15259252
(4S)-2-[2-(4-methylphenyl)sulfinylphenyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole
CID 21626135
2-(2,6-Difluorophenyl)-4-(4-methylsulfanylphenyl)-4,5-dihydro-1,3-oxazole
CID 76308808
(4S)-4-tert-butyl-2-[4-fluoro-2-(4-methylphenyl)sulfinylphenyl]-4,5-dihydro-1,3-oxazole
CID 102365272
(4S)-4-tert-butyl-2-[4-fluoro-2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-4,5-dihydro-1,3-oxazole
CID 166448388
2-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]ethyl 4-methylbenzenesulfonate
CID 10497713
(4S)-2-[2-[(R)-(4-tert-butylphenyl)sulfinyl]phenyl]-4-phenyl-4,5-dihydro-1,3-oxazole
CID 134959829
(S)-4-Phenyl-2-(2-((S)-p-tolylsulfinyl)phenyl)-4,5-dihydrooxazole
CID 138550917
(4S)-4-phenyl-2-[2-[(R)-propan-2-ylsulfinyl]phenyl]-4,5-dihydro-1,3-oxazole
CID 138550974

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-(methoxymethyl)-5-(4-methylsulfonylphenyl)-2-phenyl-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S,5S)-4-(methoxymethyl)-5-(4-methylsulfonylphenyl)-2-phenyl-4,5-dihydro-1,3-oxazole (CID 23251250) is (4S,5S)-4-(methoxymethyl)-5-(4-methylsulfonylphenyl)-2-phenyl-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S,5S)-4-(methoxymethyl)-5-(4-methylsulfonylphenyl)-2-phenyl-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S,5S)-4-(methoxymethyl)-5-(4-methylsulfonylphenyl)-2-phenyl-4,5-dihydro-1,3-oxazole is COC[C@@H]1N=C(c2ccccc2)O[C@H]1c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of (4S,5S)-4-(methoxymethyl)-5-(4-methylsulfonylphenyl)-2-phenyl-4,5-dihydro-1,3-oxazole?
The InChIKey is BKAFLEWELLBRBC-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-22-12-16-17(13-8-10-15(11-9-13)24(2,20)21)23-18(19-16)14-6-4-3-5-7-14/h3-11,16-17H,12H2,1-2H3/t16-,17-/m0/s1.
What are the key properties of (4S,5S)-4-(methoxymethyl)-5-(4-methylsulfonylphenyl)-2-phenyl-4,5-dihydro-1,3-oxazole?
(4S,5S)-4-(methoxymethyl)-5-(4-methylsulfonylphenyl)-2-phenyl-4,5-dihydro-1,3-oxazole has a molecular weight of 345.42 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-(methoxymethyl)-5-(4-methylsulfonylphenyl)-2-phenyl-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 23251250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).