2-(1-methylimidazol-2-yl)sulfanyl-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)acetamide

C13H19N6O2S+ — CID 53295335

IUPAC2-(1-methylimidazol-2-yl)sulfanyl-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)acetamide
SMILESCn1ccnc1SCC(=O)Nc1c[n+](N2CCCCC2)no1
InChIInChI=1S/C13H18N6O2S/c1-17-8-5-14-13(17)22-10-11(20)15-12-9-19(16-21-12)18-6-3-2-4-7-18/h5,8-9H,2-4,6-7,10H2,1H3/p+1
InChIKeyBYWGKXJPZRDENS-UHFFFAOYSA-O
MW323.40 g/mol
LogP0.55
Rot. Bonds5

About 2-(1-methylimidazol-2-yl)sulfanyl-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)acetamide

2-(1-methylimidazol-2-yl)sulfanyl-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)acetamide (PubChem CID 53295335) has the molecular formula C13H19N6O2S+ and a molecular weight of 323.40 g/mol. Its IUPAC name is 2-(1-methylimidazol-2-yl)sulfanyl-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)acetamide.

Molecular Properties

Compound Name2-(1-methylimidazol-2-yl)sulfanyl-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)acetamide
PubChem CID53295335
Molecular FormulaC13H19N6O2S+
Molecular Weight323.40 g/mol
Exact Mass323.13
IUPAC Name2-(1-methylimidazol-2-yl)sulfanyl-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)acetamide
SMILESCn1ccnc1SCC(=O)Nc1c[n+](N2CCCCC2)no1
InChIInChI=1S/C13H18N6O2S/c1-17-8-5-14-13(17)22-10-11(20)15-12-9-19(16-21-12)18-6-3-2-4-7-18/h5,8-9H,2-4,6-7,10H2,1H3/p+1
InChIKeyBYWGKXJPZRDENS-UHFFFAOYSA-O
XLogP0.55
TPSA80.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylimidazol-2-yl)sulfanyl-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)acetamide?
The IUPAC name of 2-(1-methylimidazol-2-yl)sulfanyl-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)acetamide (CID 53295335) is 2-(1-methylimidazol-2-yl)sulfanyl-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)acetamide.
What is the SMILES notation for 2-(1-methylimidazol-2-yl)sulfanyl-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)acetamide?
The canonical SMILES for 2-(1-methylimidazol-2-yl)sulfanyl-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)acetamide is Cn1ccnc1SCC(=O)Nc1c[n+](N2CCCCC2)no1.
What is the InChIKey of 2-(1-methylimidazol-2-yl)sulfanyl-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)acetamide?
The InChIKey is BYWGKXJPZRDENS-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H18N6O2S/c1-17-8-5-14-13(17)22-10-11(20)15-12-9-19(16-21-12)18-6-3-2-4-7-18/h5,8-9H,2-4,6-7,10H2,1H3/p+1.
What are the key properties of 2-(1-methylimidazol-2-yl)sulfanyl-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)acetamide?
2-(1-methylimidazol-2-yl)sulfanyl-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)acetamide has a molecular weight of 323.40 g/mol, XLogP of 0.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylimidazol-2-yl)sulfanyl-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)acetamide is sourced from PubChem (CID 53295335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).