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

C25H21N3O4S — CID 41134026

IUPAC2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
SMILESCOc1ccccc1-c1nnc(SCC(=O)N2c3ccccc3OC[C@@H]2c2ccccc2)o1
InChIInChI=1S/C25H21N3O4S/c1-30-21-13-7-5-11-18(21)24-26-27-25(32-24)33-16-23(29)28-19-12-6-8-14-22(19)31-15-20(28)17-9-3-2-4-10-17/h2-14,20H,15-16H2,1H3/t20-/m1/s1
InChIKeyFGSGTJPURUPTEC-HXUWFJFHSA-N
MW459.53 g/mol
LogP5.00
Rot. Bonds6

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

2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone (PubChem CID 41134026) has the molecular formula C25H21N3O4S and a molecular weight of 459.53 g/mol. Its IUPAC name is 2-[[5-(2-methoxyphenyl)-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-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
PubChem CID41134026
Molecular FormulaC25H21N3O4S
Molecular Weight459.53 g/mol
Exact Mass459.13
IUPAC Name2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
SMILESCOc1ccccc1-c1nnc(SCC(=O)N2c3ccccc3OC[C@@H]2c2ccccc2)o1
InChIInChI=1S/C25H21N3O4S/c1-30-21-13-7-5-11-18(21)24-26-27-25(32-24)33-16-23(29)28-19-12-6-8-14-22(19)31-15-20(28)17-9-3-2-4-10-17/h2-14,20H,15-16H2,1H3/t20-/m1/s1
InChIKeyFGSGTJPURUPTEC-HXUWFJFHSA-N
XLogP5.00
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.53
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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

Launch Full Analysis

Related Compounds

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
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-pyrrolidin-1-ylethanone
CID 866853
2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 9484090
2-(2-bromophenyl)sulfanyl-1-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 18272208
2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 5106298
ethyl 4-[2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate
CID 3239774
2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 41157391
1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 41215320
3-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
CID 9484094
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
1-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
CID 18192066

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-methoxyphenyl)-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-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone (CID 41134026) is 2-[[5-(2-methoxyphenyl)-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-(2-methoxyphenyl)-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-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone is COc1ccccc1-c1nnc(SCC(=O)N2c3ccccc3OC[C@@H]2c2ccccc2)o1.
What is the InChIKey of 2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?
The InChIKey is FGSGTJPURUPTEC-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H21N3O4S/c1-30-21-13-7-5-11-18(21)24-26-27-25(32-24)33-16-23(29)28-19-12-6-8-14-22(19)31-15-20(28)17-9-3-2-4-10-17/h2-14,20H,15-16H2,1H3/t20-/m1/s1.
What are the key properties of 2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?
2-[[5-(2-methoxyphenyl)-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 459.53 g/mol, XLogP of 5.00, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-methoxyphenyl)-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 41134026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).