2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)butan-1-one

C19H17BrN2O3S — CID 56568325

IUPAC2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)butan-1-one
SMILESCCC(Sc1nnc(-c2ccc(Br)cc2)o1)C(=O)c1ccc(OC)cc1
InChIInChI=1S/C19H17BrN2O3S/c1-3-16(17(23)12-6-10-15(24-2)11-7-12)26-19-22-21-18(25-19)13-4-8-14(20)9-5-13/h4-11,16H,3H2,1-2H3
InChIKeyRSDNYPJWEUSGCZ-UHFFFAOYSA-N
MW433.33 g/mol
LogP5.26
Rot. Bonds7

About 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)butan-1-one

2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)butan-1-one (PubChem CID 56568325) has the molecular formula C19H17BrN2O3S and a molecular weight of 433.33 g/mol. Its IUPAC name is 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)butan-1-one.

Molecular Properties

Compound Name2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)butan-1-one
PubChem CID56568325
Molecular FormulaC19H17BrN2O3S
Molecular Weight433.33 g/mol
Exact Mass432.01
IUPAC Name2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)butan-1-one
SMILESCCC(Sc1nnc(-c2ccc(Br)cc2)o1)C(=O)c1ccc(OC)cc1
InChIInChI=1S/C19H17BrN2O3S/c1-3-16(17(23)12-6-10-15(24-2)11-7-12)26-19-22-21-18(25-19)13-4-8-14(20)9-5-13/h4-11,16H,3H2,1-2H3
InChIKeyRSDNYPJWEUSGCZ-UHFFFAOYSA-N
XLogP5.26
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.33
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)butan-1-one with MolForge

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Related Compounds

1-(4-methoxyphenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butan-1-one
CID 56528927
(2R)-1-(4-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 7241900
(2R)-1-(4-methoxyphenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 7556826
(2S)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)propan-1-one
CID 7300720
(2R)-1-(4-ethoxyphenyl)-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 7661137
2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
CID 6472531
2-(4-bromophenoxy)-N'-[2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]acetohydrazide
CID 4801262
methyl (2S)-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]butanoate
CID 7658222
2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 1311004
(2S)-2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-ethoxyphenyl)propan-1-one
CID 41252365
N'-[2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-4-methylbenzohydrazide
CID 3135065
3-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 3298737

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)butan-1-one?
The IUPAC name of 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)butan-1-one (CID 56568325) is 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)butan-1-one.
What is the SMILES notation for 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)butan-1-one?
The canonical SMILES for 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)butan-1-one is CCC(Sc1nnc(-c2ccc(Br)cc2)o1)C(=O)c1ccc(OC)cc1.
What is the InChIKey of 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)butan-1-one?
The InChIKey is RSDNYPJWEUSGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN2O3S/c1-3-16(17(23)12-6-10-15(24-2)11-7-12)26-19-22-21-18(25-19)13-4-8-14(20)9-5-13/h4-11,16H,3H2,1-2H3.
What are the key properties of 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)butan-1-one?
2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)butan-1-one has a molecular weight of 433.33 g/mol, XLogP of 5.26, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)butan-1-one is sourced from PubChem (CID 56568325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).