[(1S)-1-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylbutyl]azanium chloride

C15H20Cl2N4O2S — CID 44663202

IUPAC[(1S)-1-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylbutyl]azanium chloride
SMILESCC(C)C[C@H]([NH3+])c1nnc(SCC(=O)Nc2cccc(Cl)c2)o1.[Cl-]
InChIInChI=1S/C15H19ClN4O2S.ClH/c1-9(2)6-12(17)14-19-20-15(22-14)23-8-13(21)18-11-5-3-4-10(16)7-11;/h3-5,7,9,12H,6,8,17H2,1-2H3,(H,18,21);1H/t12-;/m0./s1
InChIKeyVWUVOUHGFDXQLM-YDALLXLXSA-N
MW391.32 g/mol
LogP-0.21
Rot. Bonds7

About [(1S)-1-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylbutyl]azanium chloride

[(1S)-1-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylbutyl]azanium chloride (PubChem CID 44663202) has the molecular formula C15H20Cl2N4O2S and a molecular weight of 391.32 g/mol. Its IUPAC name is [(1S)-1-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylbutyl]azanium chloride.

Molecular Properties

Compound Name[(1S)-1-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylbutyl]azanium chloride
PubChem CID44663202
Molecular FormulaC15H20Cl2N4O2S
Molecular Weight391.32 g/mol
Exact Mass390.07
IUPAC Name[(1S)-1-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylbutyl]azanium chloride
SMILESCC(C)C[C@H]([NH3+])c1nnc(SCC(=O)Nc2cccc(Cl)c2)o1.[Cl-]
InChIInChI=1S/C15H19ClN4O2S.ClH/c1-9(2)6-12(17)14-19-20-15(22-14)23-8-13(21)18-11-5-3-4-10(16)7-11;/h3-5,7,9,12H,6,8,17H2,1-2H3,(H,18,21);1H/t12-;/m0./s1
InChIKeyVWUVOUHGFDXQLM-YDALLXLXSA-N
XLogP-0.21
TPSA95.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.32
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(1S)-1-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylbutyl]azanium chloride with MolForge

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Related Compounds

[(1S)-1-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylbutyl]azanium chloride
CID 44661787
[1-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylbutyl]azanium
CID 4976987
2-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]ethylazanium chloride
CID 44661009
N-(3-chlorophenyl)-2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 5018511
5-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]pentylazanium chloride
CID 44662606
2-[[5-[(1S)-1-(2,4-dichlorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 126014589
2-[[5-(2-aminoethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-chlorophenyl)acetamide;hydrochloride
CID 52994583
N-(3-chlorophenyl)-2-[[5-(3-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1374929
2-[[5-[(1S)-1-(2,4-dichlorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylacetamide
CID 126011011
2-[(5-benzhydryl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide
CID 19060707
2-[[5-[(3-chloroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide
CID 1124651
N-(3-chlorophenyl)-2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 99944355

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylbutyl]azanium chloride?
The IUPAC name of [(1S)-1-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylbutyl]azanium chloride (CID 44663202) is [(1S)-1-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylbutyl]azanium chloride.
What is the SMILES notation for [(1S)-1-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylbutyl]azanium chloride?
The canonical SMILES for [(1S)-1-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylbutyl]azanium chloride is CC(C)C[C@H]([NH3+])c1nnc(SCC(=O)Nc2cccc(Cl)c2)o1.[Cl-].
What is the InChIKey of [(1S)-1-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylbutyl]azanium chloride?
The InChIKey is VWUVOUHGFDXQLM-YDALLXLXSA-N. The full InChI is InChI=1S/C15H19ClN4O2S.ClH/c1-9(2)6-12(17)14-19-20-15(22-14)23-8-13(21)18-11-5-3-4-10(16)7-11;/h3-5,7,9,12H,6,8,17H2,1-2H3,(H,18,21);1H/t12-;/m0./s1.
What are the key properties of [(1S)-1-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylbutyl]azanium chloride?
[(1S)-1-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylbutyl]azanium chloride has a molecular weight of 391.32 g/mol, XLogP of -0.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylbutyl]azanium chloride is sourced from PubChem (CID 44663202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).