2-[(6R)-6-(4-methylsulfonylphenoxy)-1,4-oxazepan-4-yl]-1,3-benzoxazole

C19H20N2O5S — CID 75367764

IUPAC2-[(6R)-6-(4-methylsulfonylphenoxy)-1,4-oxazepan-4-yl]-1,3-benzoxazole
SMILESCS(=O)(=O)c1ccc(O[C@H]2COCCN(c3nc4ccccc4o3)C2)cc1
InChIInChI=1S/C19H20N2O5S/c1-27(22,23)16-8-6-14(7-9-16)25-15-12-21(10-11-24-13-15)19-20-17-4-2-3-5-18(17)26-19/h2-9,15H,10-13H2,1H3/t15-/m1/s1
InChIKeyWZNPZOQOAOQFMR-OAHLLOKOSA-N
MW388.45 g/mol
LogP2.52
Rot. Bonds4

About 2-[(6R)-6-(4-methylsulfonylphenoxy)-1,4-oxazepan-4-yl]-1,3-benzoxazole

2-[(6R)-6-(4-methylsulfonylphenoxy)-1,4-oxazepan-4-yl]-1,3-benzoxazole (PubChem CID 75367764) has the molecular formula C19H20N2O5S and a molecular weight of 388.45 g/mol. Its IUPAC name is 2-[(6R)-6-(4-methylsulfonylphenoxy)-1,4-oxazepan-4-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[(6R)-6-(4-methylsulfonylphenoxy)-1,4-oxazepan-4-yl]-1,3-benzoxazole
PubChem CID75367764
Molecular FormulaC19H20N2O5S
Molecular Weight388.45 g/mol
Exact Mass388.11
IUPAC Name2-[(6R)-6-(4-methylsulfonylphenoxy)-1,4-oxazepan-4-yl]-1,3-benzoxazole
SMILESCS(=O)(=O)c1ccc(O[C@H]2COCCN(c3nc4ccccc4o3)C2)cc1
InChIInChI=1S/C19H20N2O5S/c1-27(22,23)16-8-6-14(7-9-16)25-15-12-21(10-11-24-13-15)19-20-17-4-2-3-5-18(17)26-19/h2-9,15H,10-13H2,1H3/t15-/m1/s1
InChIKeyWZNPZOQOAOQFMR-OAHLLOKOSA-N
XLogP2.52
TPSA81.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[(6R)-6-(4-methylsulfonylphenoxy)-1,4-oxazepan-4-yl]-1,3-benzoxazole with MolForge

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Related Compounds

2-[(6R)-6-[(6-methyl-2-pyridinyl)oxy]-1,4-oxazepan-4-yl]-1,3-benzoxazole
CID 75411650
2-(4-phenoxypiperidin-1-yl)-1,3-benzoxazole
CID 155569925
4-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-6-(4-methylsulfonylphenoxy)-1,4-oxazepane
CID 162806068
(6R)-6-(4-methylsulfonylphenoxy)-4-(pyridin-3-ylmethyl)-1,4-oxazepane
CID 75367726
1-(4-methylsulfonylphenyl)-4-piperidin-4-ylpiperidine;2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,3-benzoxazole
CID 160762911
(6R)-6-(4-methylsulfonylphenoxy)-N-pyridin-3-yl-1,4-oxazepane-4-carboxamide
CID 75367694
2-[3-(3-chlorophenoxy)pyrrolidin-1-yl]-1,3-benzoxazole
CID 133406479
2-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-1,3-benzoxazole
CID 71891792
2-[3-[[2-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]azetidin-1-yl]-1,3-benzoxazole
CID 142712783
[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-morpholin-4-ylmethanone
CID 24632142
2-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-benzoxazole
CID 51179578
[4-(1,3-benzoxazol-2-yl)morpholin-2-yl]methanamine
CID 61338953

Frequently Asked Questions

What is the IUPAC name of 2-[(6R)-6-(4-methylsulfonylphenoxy)-1,4-oxazepan-4-yl]-1,3-benzoxazole?
The IUPAC name of 2-[(6R)-6-(4-methylsulfonylphenoxy)-1,4-oxazepan-4-yl]-1,3-benzoxazole (CID 75367764) is 2-[(6R)-6-(4-methylsulfonylphenoxy)-1,4-oxazepan-4-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[(6R)-6-(4-methylsulfonylphenoxy)-1,4-oxazepan-4-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[(6R)-6-(4-methylsulfonylphenoxy)-1,4-oxazepan-4-yl]-1,3-benzoxazole is CS(=O)(=O)c1ccc(O[C@H]2COCCN(c3nc4ccccc4o3)C2)cc1.
What is the InChIKey of 2-[(6R)-6-(4-methylsulfonylphenoxy)-1,4-oxazepan-4-yl]-1,3-benzoxazole?
The InChIKey is WZNPZOQOAOQFMR-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H20N2O5S/c1-27(22,23)16-8-6-14(7-9-16)25-15-12-21(10-11-24-13-15)19-20-17-4-2-3-5-18(17)26-19/h2-9,15H,10-13H2,1H3/t15-/m1/s1.
What are the key properties of 2-[(6R)-6-(4-methylsulfonylphenoxy)-1,4-oxazepan-4-yl]-1,3-benzoxazole?
2-[(6R)-6-(4-methylsulfonylphenoxy)-1,4-oxazepan-4-yl]-1,3-benzoxazole has a molecular weight of 388.45 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6R)-6-(4-methylsulfonylphenoxy)-1,4-oxazepan-4-yl]-1,3-benzoxazole is sourced from PubChem (CID 75367764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).