5-(3,4-dimethoxyphenyl)-3-[(2R)-1-propan-2-ylsulfonylazepan-2-yl]-1,2-oxazole

C20H28N2O5S — CID 51591385

IUPAC5-(3,4-dimethoxyphenyl)-3-[(2R)-1-propan-2-ylsulfonylazepan-2-yl]-1,2-oxazole
SMILESCOc1ccc(-c2cc([C@H]3CCCCCN3S(=O)(=O)C(C)C)no2)cc1OC
InChIInChI=1S/C20H28N2O5S/c1-14(2)28(23,24)22-11-7-5-6-8-17(22)16-13-19(27-21-16)15-9-10-18(25-3)20(12-15)26-4/h9-10,12-14,17H,5-8,11H2,1-4H3/t17-/m1/s1
InChIKeyZIBDFOVKRLYBOZ-QGZVFWFLSA-N
MW408.52 g/mol
LogP4.01
Rot. Bonds6

About 5-(3,4-dimethoxyphenyl)-3-[(2R)-1-propan-2-ylsulfonylazepan-2-yl]-1,2-oxazole

5-(3,4-dimethoxyphenyl)-3-[(2R)-1-propan-2-ylsulfonylazepan-2-yl]-1,2-oxazole (PubChem CID 51591385) has the molecular formula C20H28N2O5S and a molecular weight of 408.52 g/mol. Its IUPAC name is 5-(3,4-dimethoxyphenyl)-3-[(2R)-1-propan-2-ylsulfonylazepan-2-yl]-1,2-oxazole.

Molecular Properties

Compound Name5-(3,4-dimethoxyphenyl)-3-[(2R)-1-propan-2-ylsulfonylazepan-2-yl]-1,2-oxazole
PubChem CID51591385
Molecular FormulaC20H28N2O5S
Molecular Weight408.52 g/mol
Exact Mass408.17
IUPAC Name5-(3,4-dimethoxyphenyl)-3-[(2R)-1-propan-2-ylsulfonylazepan-2-yl]-1,2-oxazole
SMILESCOc1ccc(-c2cc([C@H]3CCCCCN3S(=O)(=O)C(C)C)no2)cc1OC
InChIInChI=1S/C20H28N2O5S/c1-14(2)28(23,24)22-11-7-5-6-8-17(22)16-13-19(27-21-16)15-9-10-18(25-3)20(12-15)26-4/h9-10,12-14,17H,5-8,11H2,1-4H3/t17-/m1/s1
InChIKeyZIBDFOVKRLYBOZ-QGZVFWFLSA-N
XLogP4.01
TPSA81.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-(3,4-dimethoxyphenyl)-3-[(2R)-1-propan-2-ylsulfonylazepan-2-yl]-1,2-oxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethoxyphenyl)-3-[(2R)-1-propan-2-ylsulfonylazepan-2-yl]-1,2-oxazole?
The IUPAC name of 5-(3,4-dimethoxyphenyl)-3-[(2R)-1-propan-2-ylsulfonylazepan-2-yl]-1,2-oxazole (CID 51591385) is 5-(3,4-dimethoxyphenyl)-3-[(2R)-1-propan-2-ylsulfonylazepan-2-yl]-1,2-oxazole.
What is the SMILES notation for 5-(3,4-dimethoxyphenyl)-3-[(2R)-1-propan-2-ylsulfonylazepan-2-yl]-1,2-oxazole?
The canonical SMILES for 5-(3,4-dimethoxyphenyl)-3-[(2R)-1-propan-2-ylsulfonylazepan-2-yl]-1,2-oxazole is COc1ccc(-c2cc([C@H]3CCCCCN3S(=O)(=O)C(C)C)no2)cc1OC.
What is the InChIKey of 5-(3,4-dimethoxyphenyl)-3-[(2R)-1-propan-2-ylsulfonylazepan-2-yl]-1,2-oxazole?
The InChIKey is ZIBDFOVKRLYBOZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H28N2O5S/c1-14(2)28(23,24)22-11-7-5-6-8-17(22)16-13-19(27-21-16)15-9-10-18(25-3)20(12-15)26-4/h9-10,12-14,17H,5-8,11H2,1-4H3/t17-/m1/s1.
What are the key properties of 5-(3,4-dimethoxyphenyl)-3-[(2R)-1-propan-2-ylsulfonylazepan-2-yl]-1,2-oxazole?
5-(3,4-dimethoxyphenyl)-3-[(2R)-1-propan-2-ylsulfonylazepan-2-yl]-1,2-oxazole has a molecular weight of 408.52 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethoxyphenyl)-3-[(2R)-1-propan-2-ylsulfonylazepan-2-yl]-1,2-oxazole is sourced from PubChem (CID 51591385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).