5-(azepan-1-yl)-4-(4-ethoxyphenyl)sulfonyl-2-(4-methoxyphenyl)-1,3-oxazole

C24H28N2O5S — CID 18890536

IUPAC5-(azepan-1-yl)-4-(4-ethoxyphenyl)sulfonyl-2-(4-methoxyphenyl)-1,3-oxazole
SMILESCCOc1ccc(S(=O)(=O)c2nc(-c3ccc(OC)cc3)oc2N2CCCCCC2)cc1
InChIInChI=1S/C24H28N2O5S/c1-3-30-20-12-14-21(15-13-20)32(27,28)23-24(26-16-6-4-5-7-17-26)31-22(25-23)18-8-10-19(29-2)11-9-18/h8-15H,3-7,16-17H2,1-2H3
InChIKeyHFNVCDQRKFSVLB-UHFFFAOYSA-N
MW456.56 g/mol
LogP4.96
Rot. Bonds7

About 5-(azepan-1-yl)-4-(4-ethoxyphenyl)sulfonyl-2-(4-methoxyphenyl)-1,3-oxazole

5-(azepan-1-yl)-4-(4-ethoxyphenyl)sulfonyl-2-(4-methoxyphenyl)-1,3-oxazole (PubChem CID 18890536) has the molecular formula C24H28N2O5S and a molecular weight of 456.56 g/mol. Its IUPAC name is 5-(azepan-1-yl)-4-(4-ethoxyphenyl)sulfonyl-2-(4-methoxyphenyl)-1,3-oxazole.

Molecular Properties

Compound Name5-(azepan-1-yl)-4-(4-ethoxyphenyl)sulfonyl-2-(4-methoxyphenyl)-1,3-oxazole
PubChem CID18890536
Molecular FormulaC24H28N2O5S
Molecular Weight456.56 g/mol
Exact Mass456.17
IUPAC Name5-(azepan-1-yl)-4-(4-ethoxyphenyl)sulfonyl-2-(4-methoxyphenyl)-1,3-oxazole
SMILESCCOc1ccc(S(=O)(=O)c2nc(-c3ccc(OC)cc3)oc2N2CCCCCC2)cc1
InChIInChI=1S/C24H28N2O5S/c1-3-30-20-12-14-21(15-13-20)32(27,28)23-24(26-16-6-4-5-7-17-26)31-22(25-23)18-8-10-19(29-2)11-9-18/h8-15H,3-7,16-17H2,1-2H3
InChIKeyHFNVCDQRKFSVLB-UHFFFAOYSA-N
XLogP4.96
TPSA81.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.56
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-yl)-4-(4-ethoxyphenyl)sulfonyl-2-(4-methoxyphenyl)-1,3-oxazole?
The IUPAC name of 5-(azepan-1-yl)-4-(4-ethoxyphenyl)sulfonyl-2-(4-methoxyphenyl)-1,3-oxazole (CID 18890536) is 5-(azepan-1-yl)-4-(4-ethoxyphenyl)sulfonyl-2-(4-methoxyphenyl)-1,3-oxazole.
What is the SMILES notation for 5-(azepan-1-yl)-4-(4-ethoxyphenyl)sulfonyl-2-(4-methoxyphenyl)-1,3-oxazole?
The canonical SMILES for 5-(azepan-1-yl)-4-(4-ethoxyphenyl)sulfonyl-2-(4-methoxyphenyl)-1,3-oxazole is CCOc1ccc(S(=O)(=O)c2nc(-c3ccc(OC)cc3)oc2N2CCCCCC2)cc1.
What is the InChIKey of 5-(azepan-1-yl)-4-(4-ethoxyphenyl)sulfonyl-2-(4-methoxyphenyl)-1,3-oxazole?
The InChIKey is HFNVCDQRKFSVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O5S/c1-3-30-20-12-14-21(15-13-20)32(27,28)23-24(26-16-6-4-5-7-17-26)31-22(25-23)18-8-10-19(29-2)11-9-18/h8-15H,3-7,16-17H2,1-2H3.
What are the key properties of 5-(azepan-1-yl)-4-(4-ethoxyphenyl)sulfonyl-2-(4-methoxyphenyl)-1,3-oxazole?
5-(azepan-1-yl)-4-(4-ethoxyphenyl)sulfonyl-2-(4-methoxyphenyl)-1,3-oxazole has a molecular weight of 456.56 g/mol, XLogP of 4.96, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-yl)-4-(4-ethoxyphenyl)sulfonyl-2-(4-methoxyphenyl)-1,3-oxazole is sourced from PubChem (CID 18890536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).