2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone

C22H17N3O4S — CID 40891285

IUPAC2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
SMILESO=C(CSc1nnc(-c2ccco2)o1)N1c2ccccc2OC[C@@H]1c1ccccc1
InChIInChI=1S/C22H17N3O4S/c26-20(14-30-22-24-23-21(29-22)19-11-6-12-27-19)25-16-9-4-5-10-18(16)28-13-17(25)15-7-2-1-3-8-15/h1-12,17H,13-14H2/t17-/m1/s1
InChIKeyUUZKCYNZXLRMHJ-QGZVFWFLSA-N
MW419.46 g/mol
LogP4.59
Rot. Bonds5

About 2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone

2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone (PubChem CID 40891285) has the molecular formula C22H17N3O4S and a molecular weight of 419.46 g/mol. Its IUPAC name is 2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone.

Molecular Properties

Compound Name2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
PubChem CID40891285
Molecular FormulaC22H17N3O4S
Molecular Weight419.46 g/mol
Exact Mass419.09
IUPAC Name2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
SMILESO=C(CSc1nnc(-c2ccco2)o1)N1c2ccccc2OC[C@@H]1c1ccccc1
InChIInChI=1S/C22H17N3O4S/c26-20(14-30-22-24-23-21(29-22)19-11-6-12-27-19)25-16-9-4-5-10-18(16)28-13-17(25)15-7-2-1-3-8-15/h1-12,17H,13-14H2/t17-/m1/s1
InChIKeyUUZKCYNZXLRMHJ-QGZVFWFLSA-N
XLogP4.59
TPSA81.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 40987273
2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 41134026
2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 40987077
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7560295
2-(2-bromophenyl)sulfanyl-1-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 18272208
(3S)-N-[2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2106301
1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 41215320
1-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
CID 18192066
2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 40891511
[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl] furan-2-carboxylate
CID 40734673
2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 29440268
2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 40949982

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?
The IUPAC name of 2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone (CID 40891285) is 2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone.
What is the SMILES notation for 2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?
The canonical SMILES for 2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone is O=C(CSc1nnc(-c2ccco2)o1)N1c2ccccc2OC[C@@H]1c1ccccc1.
What is the InChIKey of 2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?
The InChIKey is UUZKCYNZXLRMHJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H17N3O4S/c26-20(14-30-22-24-23-21(29-22)19-11-6-12-27-19)25-16-9-4-5-10-18(16)28-13-17(25)15-7-2-1-3-8-15/h1-12,17H,13-14H2/t17-/m1/s1.
What are the key properties of 2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?
2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone has a molecular weight of 419.46 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone is sourced from PubChem (CID 40891285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).