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

C21H20N2O4S — CID 134143621

IUPAC1-[4-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]sulfonyl-3,5-dihydro-2H-4,1-benzoxazepine
SMILESO=S(=O)(c1ccc(-c2cnc(C3CC3)o2)cc1)N1CCOCc2ccccc21
InChIInChI=1S/C21H20N2O4S/c24-28(25,23-11-12-26-14-17-3-1-2-4-19(17)23)18-9-7-15(8-10-18)20-13-22-21(27-20)16-5-6-16/h1-4,7-10,13,16H,5-6,11-12,14H2
InChIKeyDLKKOQRMTYKBST-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.94
Rot. Bonds4

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

1-[4-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]sulfonyl-3,5-dihydro-2H-4,1-benzoxazepine (PubChem CID 134143621) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is 1-[4-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]sulfonyl-3,5-dihydro-2H-4,1-benzoxazepine.

Molecular Properties

Compound Name1-[4-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]sulfonyl-3,5-dihydro-2H-4,1-benzoxazepine
PubChem CID134143621
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC Name1-[4-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]sulfonyl-3,5-dihydro-2H-4,1-benzoxazepine
SMILESO=S(=O)(c1ccc(-c2cnc(C3CC3)o2)cc1)N1CCOCc2ccccc21
InChIInChI=1S/C21H20N2O4S/c24-28(25,23-11-12-26-14-17-3-1-2-4-19(17)23)18-9-7-15(8-10-18)20-13-22-21(27-20)16-5-6-16/h1-4,7-10,13,16H,5-6,11-12,14H2
InChIKeyDLKKOQRMTYKBST-UHFFFAOYSA-N
XLogP3.94
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 ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-cyclopropyl-5-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-1,3-oxazole
CID 20959069
5-[4-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]sulfonyl-3,4-dihydro-2H-1,5-benzoxazepine
CID 134153414
7-chloro-5-[4-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]sulfonyl-3,4-dihydro-2H-1,5-benzoxazepine
CID 134130808
2-cyclopropyl-5-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methylphenyl]-1,3-oxazole
CID 20959140
5-[4-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]sulfonyl-8-nitro-3,4-dihydro-2H-1,5-benzoxazepine
CID 134132311
N-(2-chlorophenyl)-4-(2-cyclopropyl-1,3-oxazol-5-yl)benzenesulfonamide
CID 20959107
4-(2-cyclobutyl-1,3-oxazol-5-yl)benzenesulfonyl chloride
CID 56723881
1-(3-nitrophenyl)sulfonyl-3,5-dihydro-2H-4,1-benzoxazepine
CID 23120118
4-(2-cyclopropyl-1,3-oxazol-5-yl)-N-naphthalen-1-ylbenzenesulfonamide
CID 164624850
4-(2-cyclopropyl-1,3-oxazol-5-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzenesulfonamide
CID 20959096
4-(2-cyclopropyl-1,3-oxazol-5-yl)-N-(2,2-difluoroethyl)benzenesulfonamide
CID 162395831
4-(2-cyclopropyl-1,3-oxazol-5-yl)-N-(2-methylsulfonylethyl)benzenesulfonamide
CID 162394822

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]sulfonyl-3,5-dihydro-2H-4,1-benzoxazepine?
The IUPAC name of 1-[4-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]sulfonyl-3,5-dihydro-2H-4,1-benzoxazepine (CID 134143621) is 1-[4-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]sulfonyl-3,5-dihydro-2H-4,1-benzoxazepine.
What is the SMILES notation for 1-[4-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]sulfonyl-3,5-dihydro-2H-4,1-benzoxazepine?
The canonical SMILES for 1-[4-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]sulfonyl-3,5-dihydro-2H-4,1-benzoxazepine is O=S(=O)(c1ccc(-c2cnc(C3CC3)o2)cc1)N1CCOCc2ccccc21.
What is the InChIKey of 1-[4-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]sulfonyl-3,5-dihydro-2H-4,1-benzoxazepine?
The InChIKey is DLKKOQRMTYKBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4S/c24-28(25,23-11-12-26-14-17-3-1-2-4-19(17)23)18-9-7-15(8-10-18)20-13-22-21(27-20)16-5-6-16/h1-4,7-10,13,16H,5-6,11-12,14H2.
What are the key properties of 1-[4-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]sulfonyl-3,5-dihydro-2H-4,1-benzoxazepine?
1-[4-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]sulfonyl-3,5-dihydro-2H-4,1-benzoxazepine has a molecular weight of 396.47 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]sulfonyl-3,5-dihydro-2H-4,1-benzoxazepine is sourced from PubChem (CID 134143621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).