2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide

C18H16BrN3O2S — CID 2192202

IUPAC2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
SMILESC[C@H](NC(=O)CSc1nnc(-c2ccc(Br)cc2)o1)c1ccccc1
InChIInChI=1S/C18H16BrN3O2S/c1-12(13-5-3-2-4-6-13)20-16(23)11-25-18-22-21-17(24-18)14-7-9-15(19)10-8-14/h2-10,12H,11H2,1H3,(H,20,23)/t12-/m0/s1
InChIKeyLCXXWOWTPAMSMB-LBPRGKRZSA-N
MW418.32 g/mol
LogP4.47
Rot. Bonds6

About 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide

2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide (PubChem CID 2192202) has the molecular formula C18H16BrN3O2S and a molecular weight of 418.32 g/mol. Its IUPAC name is 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide.

Molecular Properties

Compound Name2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
PubChem CID2192202
Molecular FormulaC18H16BrN3O2S
Molecular Weight418.32 g/mol
Exact Mass417.01
IUPAC Name2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
SMILESC[C@H](NC(=O)CSc1nnc(-c2ccc(Br)cc2)o1)c1ccccc1
InChIInChI=1S/C18H16BrN3O2S/c1-12(13-5-3-2-4-6-13)20-16(23)11-25-18-22-21-17(24-18)14-7-9-15(19)10-8-14/h2-10,12H,11H2,1H3,(H,20,23)/t12-/m0/s1
InChIKeyLCXXWOWTPAMSMB-LBPRGKRZSA-N
XLogP4.47
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.32
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide with MolForge

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Related Compounds

2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
CID 1303061
N-(1-naphthalen-2-ylethyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 78761530
2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(1-phenylethyl)acetamide
CID 110693895
2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-phenylphenyl)acetamide
CID 5115761
N-[(1R)-1-(2-chlorophenyl)ethyl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 7459344
2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(1-naphthalen-2-ylethyl)acetamide
CID 112782865
N-[(1S)-3-methyl-1-phenylbutyl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 8522482
2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 102629870
2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 56731749
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1R)-3-methyl-1-phenylbutyl]acetamide
CID 8521320
N-(1-phenylbutyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 78797858
2-[[5-[3-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 41152638

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide?
The IUPAC name of 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide (CID 2192202) is 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide.
What is the SMILES notation for 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide?
The canonical SMILES for 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide is C[C@H](NC(=O)CSc1nnc(-c2ccc(Br)cc2)o1)c1ccccc1.
What is the InChIKey of 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide?
The InChIKey is LCXXWOWTPAMSMB-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H16BrN3O2S/c1-12(13-5-3-2-4-6-13)20-16(23)11-25-18-22-21-17(24-18)14-7-9-15(19)10-8-14/h2-10,12H,11H2,1H3,(H,20,23)/t12-/m0/s1.
What are the key properties of 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide?
2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide has a molecular weight of 418.32 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide is sourced from PubChem (CID 2192202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).