(5S)-3-[(6-methylsulfonyl-3-pyridinyl)oxy]-5-(4-phenoxyphenyl)-4,5-dihydro-1,2-oxazole

C21H18N2O5S — CID 89012489

IUPAC(5S)-3-[(6-methylsulfonyl-3-pyridinyl)oxy]-5-(4-phenoxyphenyl)-4,5-dihydro-1,2-oxazole
SMILESCS(=O)(=O)c1ccc(OC2=NO[C@H](c3ccc(Oc4ccccc4)cc3)C2)cn1
InChIInChI=1S/C21H18N2O5S/c1-29(24,25)21-12-11-18(14-22-21)27-20-13-19(28-23-20)15-7-9-17(10-8-15)26-16-5-3-2-4-6-16/h2-12,14,19H,13H2,1H3/t19-/m0/s1
InChIKeyWTMPPPKMXOKYTM-IBGZPJMESA-N
MW410.45 g/mol
LogP4.13
Rot. Bonds5

About (5S)-3-[(6-methylsulfonyl-3-pyridinyl)oxy]-5-(4-phenoxyphenyl)-4,5-dihydro-1,2-oxazole

(5S)-3-[(6-methylsulfonyl-3-pyridinyl)oxy]-5-(4-phenoxyphenyl)-4,5-dihydro-1,2-oxazole (PubChem CID 89012489) has the molecular formula C21H18N2O5S and a molecular weight of 410.45 g/mol. Its IUPAC name is (5S)-3-[(6-methylsulfonyl-3-pyridinyl)oxy]-5-(4-phenoxyphenyl)-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name(5S)-3-[(6-methylsulfonyl-3-pyridinyl)oxy]-5-(4-phenoxyphenyl)-4,5-dihydro-1,2-oxazole
PubChem CID89012489
Molecular FormulaC21H18N2O5S
Molecular Weight410.45 g/mol
Exact Mass410.09
IUPAC Name(5S)-3-[(6-methylsulfonyl-3-pyridinyl)oxy]-5-(4-phenoxyphenyl)-4,5-dihydro-1,2-oxazole
SMILESCS(=O)(=O)c1ccc(OC2=NO[C@H](c3ccc(Oc4ccccc4)cc3)C2)cn1
InChIInChI=1S/C21H18N2O5S/c1-29(24,25)21-12-11-18(14-22-21)27-20-13-19(28-23-20)15-7-9-17(10-8-15)26-16-5-3-2-4-6-16/h2-12,14,19H,13H2,1H3/t19-/m0/s1
InChIKeyWTMPPPKMXOKYTM-IBGZPJMESA-N
XLogP4.13
TPSA87.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-[(6-methylsulfonyl-3-pyridinyl)oxy]-5-(4-phenoxyphenyl)-4,5-dihydro-1,2-oxazole?
The IUPAC name of (5S)-3-[(6-methylsulfonyl-3-pyridinyl)oxy]-5-(4-phenoxyphenyl)-4,5-dihydro-1,2-oxazole (CID 89012489) is (5S)-3-[(6-methylsulfonyl-3-pyridinyl)oxy]-5-(4-phenoxyphenyl)-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for (5S)-3-[(6-methylsulfonyl-3-pyridinyl)oxy]-5-(4-phenoxyphenyl)-4,5-dihydro-1,2-oxazole?
The canonical SMILES for (5S)-3-[(6-methylsulfonyl-3-pyridinyl)oxy]-5-(4-phenoxyphenyl)-4,5-dihydro-1,2-oxazole is CS(=O)(=O)c1ccc(OC2=NO[C@H](c3ccc(Oc4ccccc4)cc3)C2)cn1.
What is the InChIKey of (5S)-3-[(6-methylsulfonyl-3-pyridinyl)oxy]-5-(4-phenoxyphenyl)-4,5-dihydro-1,2-oxazole?
The InChIKey is WTMPPPKMXOKYTM-IBGZPJMESA-N. The full InChI is InChI=1S/C21H18N2O5S/c1-29(24,25)21-12-11-18(14-22-21)27-20-13-19(28-23-20)15-7-9-17(10-8-15)26-16-5-3-2-4-6-16/h2-12,14,19H,13H2,1H3/t19-/m0/s1.
What are the key properties of (5S)-3-[(6-methylsulfonyl-3-pyridinyl)oxy]-5-(4-phenoxyphenyl)-4,5-dihydro-1,2-oxazole?
(5S)-3-[(6-methylsulfonyl-3-pyridinyl)oxy]-5-(4-phenoxyphenyl)-4,5-dihydro-1,2-oxazole has a molecular weight of 410.45 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[(6-methylsulfonyl-3-pyridinyl)oxy]-5-(4-phenoxyphenyl)-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 89012489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).