2-[[5-[(1R,2S)-1-amino-2-methylbutyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-chlorophenyl)ethanone

C15H18ClN3O2S — CID 42558398

IUPAC2-[[5-[(1R,2S)-1-amino-2-methylbutyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-chlorophenyl)ethanone
SMILESCC[C@H](C)[C@@H](N)c1nnc(SCC(=O)c2ccc(Cl)cc2)o1
InChIInChI=1S/C15H18ClN3O2S/c1-3-9(2)13(17)14-18-19-15(21-14)22-8-12(20)10-4-6-11(16)7-5-10/h4-7,9,13H,3,8,17H2,1-2H3/t9-,13+/m0/s1
InChIKeyABQUFQQMQCPHOH-TVQRCGJNSA-N
MW339.85 g/mol
LogP3.74
Rot. Bonds7

About 2-[[5-[(1R,2S)-1-amino-2-methylbutyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-chlorophenyl)ethanone

2-[[5-[(1R,2S)-1-amino-2-methylbutyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-chlorophenyl)ethanone (PubChem CID 42558398) has the molecular formula C15H18ClN3O2S and a molecular weight of 339.85 g/mol. Its IUPAC name is 2-[[5-[(1R,2S)-1-amino-2-methylbutyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-chlorophenyl)ethanone.

Molecular Properties

Compound Name2-[[5-[(1R,2S)-1-amino-2-methylbutyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-chlorophenyl)ethanone
PubChem CID42558398
Molecular FormulaC15H18ClN3O2S
Molecular Weight339.85 g/mol
Exact Mass339.08
IUPAC Name2-[[5-[(1R,2S)-1-amino-2-methylbutyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-chlorophenyl)ethanone
SMILESCC[C@H](C)[C@@H](N)c1nnc(SCC(=O)c2ccc(Cl)cc2)o1
InChIInChI=1S/C15H18ClN3O2S/c1-3-9(2)13(17)14-18-19-15(21-14)22-8-12(20)10-4-6-11(16)7-5-10/h4-7,9,13H,3,8,17H2,1-2H3/t9-,13+/m0/s1
InChIKeyABQUFQQMQCPHOH-TVQRCGJNSA-N
XLogP3.74
TPSA82.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.85
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[5-[(1R,2S)-1-amino-2-methylbutyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-chlorophenyl)ethanone with MolForge

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Related Compounds

2-[[5-[(1S)-1-amino-3-methylbutyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-chlorophenyl)ethanone;hydrochloride
CID 22694254
tert-butyl N-[(1R,2R)-1-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate
CID 92507849
1-(4-chlorophenyl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 3874267
1-(4-methoxyphenyl)-2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 3555224
(1R,2S)-1-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutan-1-amine
CID 41201772
(1S,2S)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutan-1-amine
CID 9079118
2-[[5-[(1S)-1-amino-2-methylbutyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide;hydrochloride
CID 52994467
N-[4-[2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]phenyl]acetamide
CID 4538585
2-methyl-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]butan-1-amine;hydrochloride
CID 16957780
(1S,2S)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutan-1-amine
CID 7976807
1-(4-nitrophenyl)-2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 3344330
2-[[5-[(1S)-1-amino-2-methylpropyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 933237

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(1R,2S)-1-amino-2-methylbutyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-chlorophenyl)ethanone?
The IUPAC name of 2-[[5-[(1R,2S)-1-amino-2-methylbutyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-chlorophenyl)ethanone (CID 42558398) is 2-[[5-[(1R,2S)-1-amino-2-methylbutyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-chlorophenyl)ethanone.
What is the SMILES notation for 2-[[5-[(1R,2S)-1-amino-2-methylbutyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-chlorophenyl)ethanone?
The canonical SMILES for 2-[[5-[(1R,2S)-1-amino-2-methylbutyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-chlorophenyl)ethanone is CC[C@H](C)[C@@H](N)c1nnc(SCC(=O)c2ccc(Cl)cc2)o1.
What is the InChIKey of 2-[[5-[(1R,2S)-1-amino-2-methylbutyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-chlorophenyl)ethanone?
The InChIKey is ABQUFQQMQCPHOH-TVQRCGJNSA-N. The full InChI is InChI=1S/C15H18ClN3O2S/c1-3-9(2)13(17)14-18-19-15(21-14)22-8-12(20)10-4-6-11(16)7-5-10/h4-7,9,13H,3,8,17H2,1-2H3/t9-,13+/m0/s1.
What are the key properties of 2-[[5-[(1R,2S)-1-amino-2-methylbutyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-chlorophenyl)ethanone?
2-[[5-[(1R,2S)-1-amino-2-methylbutyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-chlorophenyl)ethanone has a molecular weight of 339.85 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(1R,2S)-1-amino-2-methylbutyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-chlorophenyl)ethanone is sourced from PubChem (CID 42558398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).