(5S)-5-[[4-(2,3-dimethylphenyl)phenoxy]methyl]-4,5-dihydro-1,3-oxazol-2-amine;4-methylbenzenesulfonic acid

C25H28N2O5S — CID 158989399

IUPAC(5S)-5-[[4-(2,3-dimethylphenyl)phenoxy]methyl]-4,5-dihydro-1,3-oxazol-2-amine;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.Cc1cccc(-c2ccc(OC[C@@H]3CN=C(N)O3)cc2)c1C
InChIInChI=1S/C18H20N2O2.C7H8O3S/c1-12-4-3-5-17(13(12)2)14-6-8-15(9-7-14)21-11-16-10-20-18(19)22-16;1-6-2-4-7(5-3-6)11(8,9)10/h3-9,16H,10-11H2,1-2H3,(H2,19,20);2-5H,1H3,(H,8,9,10)/t16-;/m0./s1
InChIKeyJPYZUROUAQWONU-NTISSMGPSA-N
MW468.58 g/mol
LogP4.30
Rot. Bonds5

About (5S)-5-[[4-(2,3-dimethylphenyl)phenoxy]methyl]-4,5-dihydro-1,3-oxazol-2-amine;4-methylbenzenesulfonic acid

(5S)-5-[[4-(2,3-dimethylphenyl)phenoxy]methyl]-4,5-dihydro-1,3-oxazol-2-amine;4-methylbenzenesulfonic acid (PubChem CID 158989399) has the molecular formula C25H28N2O5S and a molecular weight of 468.58 g/mol. Its IUPAC name is (5S)-5-[[4-(2,3-dimethylphenyl)phenoxy]methyl]-4,5-dihydro-1,3-oxazol-2-amine;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name(5S)-5-[[4-(2,3-dimethylphenyl)phenoxy]methyl]-4,5-dihydro-1,3-oxazol-2-amine;4-methylbenzenesulfonic acid
PubChem CID158989399
Molecular FormulaC25H28N2O5S
Molecular Weight468.58 g/mol
Exact Mass468.17
IUPAC Name(5S)-5-[[4-(2,3-dimethylphenyl)phenoxy]methyl]-4,5-dihydro-1,3-oxazol-2-amine;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.Cc1cccc(-c2ccc(OC[C@@H]3CN=C(N)O3)cc2)c1C
InChIInChI=1S/C18H20N2O2.C7H8O3S/c1-12-4-3-5-17(13(12)2)14-6-8-15(9-7-14)21-11-16-10-20-18(19)22-16;1-6-2-4-7(5-3-6)11(8,9)10/h3-9,16H,10-11H2,1-2H3,(H2,19,20);2-5H,1H3,(H,8,9,10)/t16-;/m0./s1
InChIKeyJPYZUROUAQWONU-NTISSMGPSA-N
XLogP4.30
TPSA111.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[4-(2,3-dimethylphenyl)phenoxy]methyl]-4,5-dihydro-1,3-oxazol-2-amine;4-methylbenzenesulfonic acid?
The IUPAC name of (5S)-5-[[4-(2,3-dimethylphenyl)phenoxy]methyl]-4,5-dihydro-1,3-oxazol-2-amine;4-methylbenzenesulfonic acid (CID 158989399) is (5S)-5-[[4-(2,3-dimethylphenyl)phenoxy]methyl]-4,5-dihydro-1,3-oxazol-2-amine;4-methylbenzenesulfonic acid.
What is the SMILES notation for (5S)-5-[[4-(2,3-dimethylphenyl)phenoxy]methyl]-4,5-dihydro-1,3-oxazol-2-amine;4-methylbenzenesulfonic acid?
The canonical SMILES for (5S)-5-[[4-(2,3-dimethylphenyl)phenoxy]methyl]-4,5-dihydro-1,3-oxazol-2-amine;4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1.Cc1cccc(-c2ccc(OC[C@@H]3CN=C(N)O3)cc2)c1C.
What is the InChIKey of (5S)-5-[[4-(2,3-dimethylphenyl)phenoxy]methyl]-4,5-dihydro-1,3-oxazol-2-amine;4-methylbenzenesulfonic acid?
The InChIKey is JPYZUROUAQWONU-NTISSMGPSA-N. The full InChI is InChI=1S/C18H20N2O2.C7H8O3S/c1-12-4-3-5-17(13(12)2)14-6-8-15(9-7-14)21-11-16-10-20-18(19)22-16;1-6-2-4-7(5-3-6)11(8,9)10/h3-9,16H,10-11H2,1-2H3,(H2,19,20);2-5H,1H3,(H,8,9,10)/t16-;/m0./s1.
What are the key properties of (5S)-5-[[4-(2,3-dimethylphenyl)phenoxy]methyl]-4,5-dihydro-1,3-oxazol-2-amine;4-methylbenzenesulfonic acid?
(5S)-5-[[4-(2,3-dimethylphenyl)phenoxy]methyl]-4,5-dihydro-1,3-oxazol-2-amine;4-methylbenzenesulfonic acid has a molecular weight of 468.58 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[[4-(2,3-dimethylphenyl)phenoxy]methyl]-4,5-dihydro-1,3-oxazol-2-amine;4-methylbenzenesulfonic acid is sourced from PubChem (CID 158989399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).