2-(3-aminophenyl)sulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)acetamide

C13H17N4O2S+ — CID 53294651

IUPAC2-(3-aminophenyl)sulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)acetamide
SMILESCC(C)[n+]1cc(NC(=O)CSc2cccc(N)c2)on1
InChIInChI=1S/C13H16N4O2S/c1-9(2)17-7-13(19-16-17)15-12(18)8-20-11-5-3-4-10(14)6-11/h3-7,9H,8,14H2,1-2H3/p+1
InChIKeyJDZMDTRJXWXIOE-UHFFFAOYSA-O
MW293.37 g/mol
LogP1.86
Rot. Bonds5

About 2-(3-aminophenyl)sulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)acetamide

2-(3-aminophenyl)sulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)acetamide (PubChem CID 53294651) has the molecular formula C13H17N4O2S+ and a molecular weight of 293.37 g/mol. Its IUPAC name is 2-(3-aminophenyl)sulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)acetamide.

Molecular Properties

Compound Name2-(3-aminophenyl)sulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)acetamide
PubChem CID53294651
Molecular FormulaC13H17N4O2S+
Molecular Weight293.37 g/mol
Exact Mass293.11
IUPAC Name2-(3-aminophenyl)sulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)acetamide
SMILESCC(C)[n+]1cc(NC(=O)CSc2cccc(N)c2)on1
InChIInChI=1S/C13H16N4O2S/c1-9(2)17-7-13(19-16-17)15-12(18)8-20-11-5-3-4-10(14)6-11/h3-7,9H,8,14H2,1-2H3/p+1
InChIKeyJDZMDTRJXWXIOE-UHFFFAOYSA-O
XLogP1.86
TPSA85.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(3-aminophenyl)sulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-aminophenyl)sulfanyl-N-(3-propan-2-yl-1,2-oxazol-5-yl)acetamide
CID 79134132
2-(3-aminophenyl)sulfanyl-N-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)acetamide
CID 79133327
2-(1-phenyltetrazol-5-yl)sulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)acetamide
CID 53294777
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-propan-2-yloxadiazol-3-ium-5-yl)acetamide
CID 53277299
2-(3-aminophenyl)sulfanyl-N-pentan-3-ylacetamide
CID 79134330
2-(3-aminophenyl)sulfanyl-N-phenylacetamide
CID 18894236
2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(3-propan-2-yloxadiazol-3-ium-5-yl)acetamide
CID 53294401
N-(3-ethyloxadiazol-3-ium-5-yl)-2-phenylsulfanylacetamide
CID 53293964
methyl N-[2-(3-aminophenyl)sulfanylacetyl]carbamate
CID 79133966
2-(3-aminophenyl)sulfanyl-N-(5-fluoro-2-methylphenyl)acetamide
CID 79134564
2-(3-aminophenyl)sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 18894676
2-(3-aminophenyl)sulfanyl-N-(3-ethylphenyl)acetamide
CID 79134495

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminophenyl)sulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)acetamide?
The IUPAC name of 2-(3-aminophenyl)sulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)acetamide (CID 53294651) is 2-(3-aminophenyl)sulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)acetamide.
What is the SMILES notation for 2-(3-aminophenyl)sulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)acetamide?
The canonical SMILES for 2-(3-aminophenyl)sulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)acetamide is CC(C)[n+]1cc(NC(=O)CSc2cccc(N)c2)on1.
What is the InChIKey of 2-(3-aminophenyl)sulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)acetamide?
The InChIKey is JDZMDTRJXWXIOE-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H16N4O2S/c1-9(2)17-7-13(19-16-17)15-12(18)8-20-11-5-3-4-10(14)6-11/h3-7,9H,8,14H2,1-2H3/p+1.
What are the key properties of 2-(3-aminophenyl)sulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)acetamide?
2-(3-aminophenyl)sulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)acetamide has a molecular weight of 293.37 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminophenyl)sulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)acetamide is sourced from PubChem (CID 53294651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).