2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)acetamide

C17H21N6O2S+ — CID 53295173

IUPAC2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)acetamide
SMILESCc1cc(C)c(C#N)c(SCC(=O)Nc2c[n+](N3CCCCC3)no2)n1
InChIInChI=1S/C17H20N6O2S/c1-12-8-13(2)19-17(14(12)9-18)26-11-15(24)20-16-10-23(21-25-16)22-6-4-3-5-7-22/h8,10H,3-7,11H2,1-2H3/p+1
InChIKeyIMHALZXAYCUIHQ-UHFFFAOYSA-O
MW373.46 g/mol
LogP1.70
Rot. Bonds5

About 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)acetamide

2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)acetamide (PubChem CID 53295173) has the molecular formula C17H21N6O2S+ and a molecular weight of 373.46 g/mol. Its IUPAC name is 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)acetamide.

Molecular Properties

Compound Name2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)acetamide
PubChem CID53295173
Molecular FormulaC17H21N6O2S+
Molecular Weight373.46 g/mol
Exact Mass373.14
IUPAC Name2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)acetamide
SMILESCc1cc(C)c(C#N)c(SCC(=O)Nc2c[n+](N3CCCCC3)no2)n1
InChIInChI=1S/C17H20N6O2S/c1-12-8-13(2)19-17(14(12)9-18)26-11-15(24)20-16-10-23(21-25-16)22-6-4-3-5-7-22/h8,10H,3-7,11H2,1-2H3/p+1
InChIKeyIMHALZXAYCUIHQ-UHFFFAOYSA-O
XLogP1.70
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 51.70
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-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)acetamide with MolForge

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Launch Full Analysis

Related Compounds

2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)acetamide
CID 53295175
(1E)-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate
CID 53295172
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]acetamide
CID 53295873
2-[[6-(4-chlorophenyl)-3-cyano-2-pyridinyl]sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)acetamide
CID 53295285
2-[(6-amino-3,5-dicyano-4-propan-2-yl-2-pyridinyl)sulfanyl]-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)acetamide
CID 53295081
2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]acetamide
CID 53294579
4-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoic acid
CID 2393766
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(6-methyl-2-pyridinyl)acetamide
CID 690403
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 31235022
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 40552208
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(cyclopentylcarbamoyl)acetamide
CID 2672589
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(ethylcarbamoyl)acetamide
CID 2673173

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)acetamide?
The IUPAC name of 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)acetamide (CID 53295173) is 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)acetamide.
What is the SMILES notation for 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)acetamide?
The canonical SMILES for 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)acetamide is Cc1cc(C)c(C#N)c(SCC(=O)Nc2c[n+](N3CCCCC3)no2)n1.
What is the InChIKey of 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)acetamide?
The InChIKey is IMHALZXAYCUIHQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H20N6O2S/c1-12-8-13(2)19-17(14(12)9-18)26-11-15(24)20-16-10-23(21-25-16)22-6-4-3-5-7-22/h8,10H,3-7,11H2,1-2H3/p+1.
What are the key properties of 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)acetamide?
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)acetamide has a molecular weight of 373.46 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)acetamide is sourced from PubChem (CID 53295173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).