2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]acetamide

C15H19N6O2S+ — CID 53294593

IUPAC2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]acetamide
SMILESCC(C)c1ccc(C#N)c(SCC(=O)Nc2c[n+](N(C)C)no2)n1
InChIInChI=1S/C15H18N6O2S/c1-10(2)12-6-5-11(7-16)15(17-12)24-9-13(22)18-14-8-21(19-23-14)20(3)4/h5-6,8,10H,9H2,1-4H3/p+1
InChIKeyHWCOBKJQKBKMFP-UHFFFAOYSA-O
MW347.42 g/mol
LogP1.28
Rot. Bonds6

About 2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]acetamide

2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]acetamide (PubChem CID 53294593) has the molecular formula C15H19N6O2S+ and a molecular weight of 347.42 g/mol. Its IUPAC name is 2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]acetamide.

Molecular Properties

Compound Name2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]acetamide
PubChem CID53294593
Molecular FormulaC15H19N6O2S+
Molecular Weight347.42 g/mol
Exact Mass347.13
IUPAC Name2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]acetamide
SMILESCC(C)c1ccc(C#N)c(SCC(=O)Nc2c[n+](N(C)C)no2)n1
InChIInChI=1S/C15H18N6O2S/c1-10(2)12-6-5-11(7-16)15(17-12)24-9-13(22)18-14-8-21(19-23-14)20(3)4/h5-6,8,10H,9H2,1-4H3/p+1
InChIKeyHWCOBKJQKBKMFP-UHFFFAOYSA-O
XLogP1.28
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]acetamide with MolForge

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Related Compounds

2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]acetamide
CID 53295663
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-[3-(dimethylamino)oxadiazol-3-ium-5-yl]acetamide
CID 53294413
2-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]-N-(3-ethyloxadiazol-3-ium-5-yl)acetamide
CID 53277483
N-(4-butoxyphenyl)-2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]acetamide
CID 5155379
2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N,N-diphenylacetamide
CID 1230672
2-[[6-(4-chlorophenyl)-3-cyano-2-pyridinyl]sulfanyl]-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]acetamide
CID 53295683
N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]-2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]acetamide
CID 25043254
(1E)-2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate
CID 53277488
2-[[6-(4-chlorophenyl)-3-cyano-2-pyridinyl]sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)acetamide
CID 53295285
2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]acetamide
CID 53295367

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]acetamide?
The IUPAC name of 2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]acetamide (CID 53294593) is 2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]acetamide.
What is the SMILES notation for 2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]acetamide?
The canonical SMILES for 2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]acetamide is CC(C)c1ccc(C#N)c(SCC(=O)Nc2c[n+](N(C)C)no2)n1.
What is the InChIKey of 2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]acetamide?
The InChIKey is HWCOBKJQKBKMFP-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H18N6O2S/c1-10(2)12-6-5-11(7-16)15(17-12)24-9-13(22)18-14-8-21(19-23-14)20(3)4/h5-6,8,10H,9H2,1-4H3/p+1.
What are the key properties of 2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]acetamide?
2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]acetamide has a molecular weight of 347.42 g/mol, XLogP of 1.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]acetamide is sourced from PubChem (CID 53294593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).