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

C18H19NO2S — CID 11162788

IUPAC(4S,5S)-4-(methoxymethyl)-5-(4-methylsulfanylphenyl)-2-phenyl-4,5-dihydro-1,3-oxazole
SMILESCOC[C@@H]1N=C(c2ccccc2)O[C@H]1c1ccc(SC)cc1
InChIInChI=1S/C18H19NO2S/c1-20-12-16-17(13-8-10-15(22-2)11-9-13)21-18(19-16)14-6-4-3-5-7-14/h3-11,16-17H,12H2,1-2H3/t16-,17-/m0/s1
InChIKeyNXNNDOTYPJFYOU-IRXDYDNUSA-N
MW313.42 g/mol
LogP3.94
Rot. Bonds5

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

(4S,5S)-4-(methoxymethyl)-5-(4-methylsulfanylphenyl)-2-phenyl-4,5-dihydro-1,3-oxazole (PubChem CID 11162788) has the molecular formula C18H19NO2S and a molecular weight of 313.42 g/mol. Its IUPAC name is (4S,5S)-4-(methoxymethyl)-5-(4-methylsulfanylphenyl)-2-phenyl-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S,5S)-4-(methoxymethyl)-5-(4-methylsulfanylphenyl)-2-phenyl-4,5-dihydro-1,3-oxazole
PubChem CID11162788
Molecular FormulaC18H19NO2S
Molecular Weight313.42 g/mol
Exact Mass313.11
IUPAC Name(4S,5S)-4-(methoxymethyl)-5-(4-methylsulfanylphenyl)-2-phenyl-4,5-dihydro-1,3-oxazole
SMILESCOC[C@@H]1N=C(c2ccccc2)O[C@H]1c1ccc(SC)cc1
InChIInChI=1S/C18H19NO2S/c1-20-12-16-17(13-8-10-15(22-2)11-9-13)21-18(19-16)14-6-4-3-5-7-14/h3-11,16-17H,12H2,1-2H3/t16-,17-/m0/s1
InChIKeyNXNNDOTYPJFYOU-IRXDYDNUSA-N
XLogP3.94
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(4S,5S)-5-(4-methylsulfanylphenyl)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methyl methanesulfonate
CID 101410143
(4S,5S)-4-(methoxymethyl)-5-phenyl-2-pyridin-3-yl-4,5-dihydro-1,3-oxazole
CID 10869276
4-[4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-3,5-dimethyl-1,2-oxazole
CID 14715377
(4S,5R)-5-(methoxymethyl)-2,4-diphenyl-4,5-dihydro-1,3-oxazole
CID 10730547
(4S,5S)-4-(methoxymethyl)-5-phenyl-2-(3-phenyloxiran-2-yl)-4,5-dihydro-1,3-oxazole
CID 101115518
[(4S,5S)-2,5-diphenyl-4,5-dihydro-1,3-oxazol-4-yl]methanol
CID 15259255
N-benzyl-6-chloro-5-[(E)-2-[(4S,5S)-4-(methoxymethyl)-5-(4-methylsulfanylphenyl)-4,5-dihydro-1,3-oxazol-2-yl]ethenyl]-N-propan-2-ylpyridin-2-amine
CID 11306964
5-(4-methylsulfanylphenyl)-3-phenyl-2,5-dihydro-1,2,4-oxadiazole
CID 4784423
(4S,5S)-2-[(2S)-hexan-2-yl]-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazole
CID 134997019
(2-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl)methyl acetate
CID 163623507
[4-[(4S,5R)-4-(fluoromethyl)-2-phenyl-4,5-dihydro-1,3-oxazol-5-yl]phenyl]methanesulfinate
CID 122659358
(4R,5R)-4,5-diphenyl-2-(4-phenylphenyl)-4,5-dihydro-1,3-oxazole
CID 102576068

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-(methoxymethyl)-5-(4-methylsulfanylphenyl)-2-phenyl-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S,5S)-4-(methoxymethyl)-5-(4-methylsulfanylphenyl)-2-phenyl-4,5-dihydro-1,3-oxazole (CID 11162788) is (4S,5S)-4-(methoxymethyl)-5-(4-methylsulfanylphenyl)-2-phenyl-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S,5S)-4-(methoxymethyl)-5-(4-methylsulfanylphenyl)-2-phenyl-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S,5S)-4-(methoxymethyl)-5-(4-methylsulfanylphenyl)-2-phenyl-4,5-dihydro-1,3-oxazole is COC[C@@H]1N=C(c2ccccc2)O[C@H]1c1ccc(SC)cc1.
What is the InChIKey of (4S,5S)-4-(methoxymethyl)-5-(4-methylsulfanylphenyl)-2-phenyl-4,5-dihydro-1,3-oxazole?
The InChIKey is NXNNDOTYPJFYOU-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H19NO2S/c1-20-12-16-17(13-8-10-15(22-2)11-9-13)21-18(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-methylsulfanylphenyl)-2-phenyl-4,5-dihydro-1,3-oxazole?
(4S,5S)-4-(methoxymethyl)-5-(4-methylsulfanylphenyl)-2-phenyl-4,5-dihydro-1,3-oxazole has a molecular weight of 313.42 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-(methoxymethyl)-5-(4-methylsulfanylphenyl)-2-phenyl-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 11162788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).