5-[4-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]sulfonyl-3,4-dihydro-2H-1,5-benzoxazepine

C21H20N2O4S — CID 134153414

IUPAC5-[4-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]sulfonyl-3,4-dihydro-2H-1,5-benzoxazepine
SMILESO=S(=O)(c1ccc(-c2cnc(C3CC3)o2)cc1)N1CCCOc2ccccc21
InChIInChI=1S/C21H20N2O4S/c24-28(25,23-12-3-13-26-19-5-2-1-4-18(19)23)17-10-8-15(9-11-17)20-14-22-21(27-20)16-6-7-16/h1-2,4-5,8-11,14,16H,3,6-7,12-13H2
InChIKeyGBAYROJCGHEZDF-UHFFFAOYSA-N
MW396.47 g/mol
LogP4.20
Rot. Bonds4

About 5-[4-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]sulfonyl-3,4-dihydro-2H-1,5-benzoxazepine

5-[4-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]sulfonyl-3,4-dihydro-2H-1,5-benzoxazepine (PubChem CID 134153414) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is 5-[4-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]sulfonyl-3,4-dihydro-2H-1,5-benzoxazepine.

Molecular Properties

Compound Name5-[4-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]sulfonyl-3,4-dihydro-2H-1,5-benzoxazepine
PubChem CID134153414
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC Name5-[4-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]sulfonyl-3,4-dihydro-2H-1,5-benzoxazepine
SMILESO=S(=O)(c1ccc(-c2cnc(C3CC3)o2)cc1)N1CCCOc2ccccc21
InChIInChI=1S/C21H20N2O4S/c24-28(25,23-12-3-13-26-19-5-2-1-4-18(19)23)17-10-8-15(9-11-17)20-14-22-21(27-20)16-6-7-16/h1-2,4-5,8-11,14,16H,3,6-7,12-13H2
InChIKeyGBAYROJCGHEZDF-UHFFFAOYSA-N
XLogP4.20
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-[4-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]sulfonyl-3,4-dihydro-2H-1,5-benzoxazepine with MolForge

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Related Compounds

7-chloro-5-[4-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]sulfonyl-3,4-dihydro-2H-1,5-benzoxazepine
CID 134130808
5-[4-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]sulfonyl-8-nitro-3,4-dihydro-2H-1,5-benzoxazepine
CID 134132311
2-cyclopropyl-5-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-1,3-oxazole
CID 20959069
1-[4-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]sulfonyl-3,5-dihydro-2H-4,1-benzoxazepine
CID 134143621
4-(2-cyclopropyl-1,3-oxazol-5-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzenesulfonamide
CID 20959096
4-(2-cyclobutyl-1,3-oxazol-5-yl)benzenesulfonyl chloride
CID 56723881
2-cyclopropyl-5-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methylphenyl]-1,3-oxazole
CID 20959140
4-(2-cyclopropyl-1,3-oxazol-5-yl)-N-naphthalen-1-ylbenzenesulfonamide
CID 164624850
N-(2-chlorophenyl)-4-(2-cyclopropyl-1,3-oxazol-5-yl)benzenesulfonamide
CID 20959107
2-[4-(2,6-dimethylpiperidin-1-yl)sulfonylphenyl]-5-phenyl-1,3-oxazole
CID 19258827
4-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)aniline
CID 61112339
2-cyclopropyl-5-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)-1,3-oxazole
CID 20959137

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]sulfonyl-3,4-dihydro-2H-1,5-benzoxazepine?
The IUPAC name of 5-[4-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]sulfonyl-3,4-dihydro-2H-1,5-benzoxazepine (CID 134153414) is 5-[4-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]sulfonyl-3,4-dihydro-2H-1,5-benzoxazepine.
What is the SMILES notation for 5-[4-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]sulfonyl-3,4-dihydro-2H-1,5-benzoxazepine?
The canonical SMILES for 5-[4-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]sulfonyl-3,4-dihydro-2H-1,5-benzoxazepine is O=S(=O)(c1ccc(-c2cnc(C3CC3)o2)cc1)N1CCCOc2ccccc21.
What is the InChIKey of 5-[4-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]sulfonyl-3,4-dihydro-2H-1,5-benzoxazepine?
The InChIKey is GBAYROJCGHEZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4S/c24-28(25,23-12-3-13-26-19-5-2-1-4-18(19)23)17-10-8-15(9-11-17)20-14-22-21(27-20)16-6-7-16/h1-2,4-5,8-11,14,16H,3,6-7,12-13H2.
What are the key properties of 5-[4-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]sulfonyl-3,4-dihydro-2H-1,5-benzoxazepine?
5-[4-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]sulfonyl-3,4-dihydro-2H-1,5-benzoxazepine has a molecular weight of 396.47 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]sulfonyl-3,4-dihydro-2H-1,5-benzoxazepine is sourced from PubChem (CID 134153414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).