2-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]acetamide

C12H14ClN4O2S+ — CID 53294413

IUPAC2-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]acetamide
SMILESCN(C)[n+]1cc(NC(=O)CSc2ccc(Cl)cc2)on1
InChIInChI=1S/C12H13ClN4O2S/c1-16(2)17-7-12(19-15-17)14-11(18)8-20-10-5-3-9(13)4-6-10/h3-7H,8H2,1-2H3/p+1
InChIKeyOPUWPWDGUWPGJC-UHFFFAOYSA-O
MW313.79 g/mol
LogP1.54
Rot. Bonds5

About 2-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]acetamide

2-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]acetamide (PubChem CID 53294413) has the molecular formula C12H14ClN4O2S+ and a molecular weight of 313.79 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]acetamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]acetamide
PubChem CID53294413
Molecular FormulaC12H14ClN4O2S+
Molecular Weight313.79 g/mol
Exact Mass313.05
IUPAC Name2-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]acetamide
SMILESCN(C)[n+]1cc(NC(=O)CSc2ccc(Cl)cc2)on1
InChIInChI=1S/C12H13ClN4O2S/c1-16(2)17-7-12(19-15-17)14-11(18)8-20-10-5-3-9(13)4-6-10/h3-7H,8H2,1-2H3/p+1
InChIKeyOPUWPWDGUWPGJC-UHFFFAOYSA-O
XLogP1.54
TPSA62.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]acetamide
CID 53295367
2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]acetamide
CID 53294593
N-(3-ethyloxadiazol-3-ium-5-yl)-2-phenylsulfanylacetamide
CID 53293964
2-[(6-amino-3,5-dicyano-4-propan-2-yl-2-pyridinyl)sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]acetamide
CID 53294535
2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]acetamide
CID 53294579
2-(4-chlorophenyl)sulfanyl-N-(1-methyl-6-oxo-3-pyridinyl)acetamide
CID 75416497
N-[(2S)-butan-2-yl]-2-(4-chlorophenyl)sulfanylacetamide
CID 722549
N-butan-2-yl-2-(4-chlorophenyl)sulfanylacetamide
CID 3139102
2-(4-chlorophenyl)sulfanyl-N-(1-hydroxybutan-2-yl)acetamide
CID 43390409
2-(4-chlorophenyl)sulfanyl-N-(2-hydroxypropyl)acetamide
CID 43391209
2-(4-chlorophenyl)sulfanyl-N-(4,5,6-trimethylpyrimidin-2-yl)acetamide
CID 162631847
2-(4-chlorophenyl)sulfanyl-N-(1H-imidazol-2-yl)acetamide
CID 60968216

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]acetamide?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]acetamide (CID 53294413) is 2-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]acetamide.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]acetamide?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]acetamide is CN(C)[n+]1cc(NC(=O)CSc2ccc(Cl)cc2)on1.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]acetamide?
The InChIKey is OPUWPWDGUWPGJC-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H13ClN4O2S/c1-16(2)17-7-12(19-15-17)14-11(18)8-20-10-5-3-9(13)4-6-10/h3-7H,8H2,1-2H3/p+1.
What are the key properties of 2-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]acetamide?
2-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]acetamide has a molecular weight of 313.79 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]acetamide is sourced from PubChem (CID 53294413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).