6-[2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one

C22H21N3O4S — CID 30146500

IUPAC6-[2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one
SMILESCC(C)(C)c1ccc(-c2nnc(SCC(=O)c3ccc4c(c3)NC(=O)CO4)o2)cc1
InChIInChI=1S/C22H21N3O4S/c1-22(2,3)15-7-4-13(5-8-15)20-24-25-21(29-20)30-12-17(26)14-6-9-18-16(10-14)23-19(27)11-28-18/h4-10H,11-12H2,1-3H3,(H,23,27)
InChIKeyVTFRZIHXPDNGSN-UHFFFAOYSA-N
MW423.49 g/mol
LogP4.34
Rot. Bonds5

About 6-[2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one

6-[2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one (PubChem CID 30146500) has the molecular formula C22H21N3O4S and a molecular weight of 423.49 g/mol. Its IUPAC name is 6-[2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one
PubChem CID30146500
Molecular FormulaC22H21N3O4S
Molecular Weight423.49 g/mol
Exact Mass423.13
IUPAC Name6-[2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one
SMILESCC(C)(C)c1ccc(-c2nnc(SCC(=O)c3ccc4c(c3)NC(=O)CO4)o2)cc1
InChIInChI=1S/C22H21N3O4S/c1-22(2,3)15-7-4-13(5-8-15)20-24-25-21(29-20)30-12-17(26)14-6-9-18-16(10-14)23-19(27)11-28-18/h4-10H,11-12H2,1-3H3,(H,23,27)
InChIKeyVTFRZIHXPDNGSN-UHFFFAOYSA-N
XLogP4.34
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one with MolForge

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Related Compounds

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CID 4988389
6-[2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one
CID 4817954
5-[2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-1,3-dihydroindol-2-one
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1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 646798
6-[2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one
CID 2127340
6-(4,4-dimethylpentanoyl)-4H-1,4-benzoxazin-3-one
CID 114212567
6-[2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one
CID 2653212
6-[2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]-3,4-dihydro-1H-quinolin-2-one
CID 71939820
6-[2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one
CID 4817943
6-[2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one
CID 7901557
1-(1-adamantyl)-2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 7562680
2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone
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Frequently Asked Questions

What is the IUPAC name of 6-[2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one (CID 30146500) is 6-[2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one is CC(C)(C)c1ccc(-c2nnc(SCC(=O)c3ccc4c(c3)NC(=O)CO4)o2)cc1.
What is the InChIKey of 6-[2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is VTFRZIHXPDNGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4S/c1-22(2,3)15-7-4-13(5-8-15)20-24-25-21(29-20)30-12-17(26)14-6-9-18-16(10-14)23-19(27)11-28-18/h4-10H,11-12H2,1-3H3,(H,23,27).
What are the key properties of 6-[2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one?
6-[2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 423.49 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 30146500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).