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

C15H19Cl2N3O2S — CID 22694254

IUPAC2-[[5-[(1S)-1-amino-3-methylbutyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-chlorophenyl)ethanone;hydrochloride
SMILESCC(C)C[C@H](N)c1nnc(SCC(=O)c2ccc(Cl)cc2)o1.Cl
InChIInChI=1S/C15H18ClN3O2S.ClH/c1-9(2)7-12(17)14-18-19-15(21-14)22-8-13(20)10-3-5-11(16)6-4-10;/h3-6,9,12H,7-8,17H2,1-2H3;1H/t12-;/m0./s1
InChIKeyMTTJTBGSQTVTMM-YDALLXLXSA-N
MW376.31 g/mol
LogP4.17
Rot. Bonds7

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

2-[[5-[(1S)-1-amino-3-methylbutyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-chlorophenyl)ethanone;hydrochloride (PubChem CID 22694254) has the molecular formula C15H19Cl2N3O2S and a molecular weight of 376.31 g/mol. Its IUPAC name is 2-[[5-[(1S)-1-amino-3-methylbutyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-chlorophenyl)ethanone;hydrochloride.

Molecular Properties

Compound Name2-[[5-[(1S)-1-amino-3-methylbutyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-chlorophenyl)ethanone;hydrochloride
PubChem CID22694254
Molecular FormulaC15H19Cl2N3O2S
Molecular Weight376.31 g/mol
Exact Mass375.06
IUPAC Name2-[[5-[(1S)-1-amino-3-methylbutyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-chlorophenyl)ethanone;hydrochloride
SMILESCC(C)C[C@H](N)c1nnc(SCC(=O)c2ccc(Cl)cc2)o1.Cl
InChIInChI=1S/C15H18ClN3O2S.ClH/c1-9(2)7-12(17)14-18-19-15(21-14)22-8-13(20)10-3-5-11(16)6-4-10;/h3-6,9,12H,7-8,17H2,1-2H3;1H/t12-;/m0./s1
InChIKeyMTTJTBGSQTVTMM-YDALLXLXSA-N
XLogP4.17
TPSA82.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.31
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(1S)-1-amino-3-methylbutyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-chlorophenyl)ethanone;hydrochloride?
The IUPAC name of 2-[[5-[(1S)-1-amino-3-methylbutyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-chlorophenyl)ethanone;hydrochloride (CID 22694254) is 2-[[5-[(1S)-1-amino-3-methylbutyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-chlorophenyl)ethanone;hydrochloride.
What is the SMILES notation for 2-[[5-[(1S)-1-amino-3-methylbutyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-chlorophenyl)ethanone;hydrochloride?
The canonical SMILES for 2-[[5-[(1S)-1-amino-3-methylbutyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-chlorophenyl)ethanone;hydrochloride is CC(C)C[C@H](N)c1nnc(SCC(=O)c2ccc(Cl)cc2)o1.Cl.
What is the InChIKey of 2-[[5-[(1S)-1-amino-3-methylbutyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-chlorophenyl)ethanone;hydrochloride?
The InChIKey is MTTJTBGSQTVTMM-YDALLXLXSA-N. The full InChI is InChI=1S/C15H18ClN3O2S.ClH/c1-9(2)7-12(17)14-18-19-15(21-14)22-8-13(20)10-3-5-11(16)6-4-10;/h3-6,9,12H,7-8,17H2,1-2H3;1H/t12-;/m0./s1.
What are the key properties of 2-[[5-[(1S)-1-amino-3-methylbutyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-chlorophenyl)ethanone;hydrochloride?
2-[[5-[(1S)-1-amino-3-methylbutyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-chlorophenyl)ethanone;hydrochloride has a molecular weight of 376.31 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(1S)-1-amino-3-methylbutyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-chlorophenyl)ethanone;hydrochloride is sourced from PubChem (CID 22694254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).