2-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]-N-(3-ethyloxadiazol-3-ium-5-yl)acetamide

C15H18N5O2S+ — CID 53277483

IUPAC2-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]-N-(3-ethyloxadiazol-3-ium-5-yl)acetamide
SMILESCCCc1ccc(C#N)c(SCC(=O)Nc2c[n+](CC)no2)n1
InChIInChI=1S/C15H17N5O2S/c1-3-5-12-7-6-11(8-16)15(17-12)23-10-13(21)18-14-9-20(4-2)19-22-14/h6-7,9H,3-5,10H2,1-2H3/p+1
InChIKeyDNJKWDIGVQXNRR-UHFFFAOYSA-O
MW332.41 g/mol
LogP1.93
Rot. Bonds7

About 2-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]-N-(3-ethyloxadiazol-3-ium-5-yl)acetamide

2-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]-N-(3-ethyloxadiazol-3-ium-5-yl)acetamide (PubChem CID 53277483) has the molecular formula C15H18N5O2S+ and a molecular weight of 332.41 g/mol. Its IUPAC name is 2-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]-N-(3-ethyloxadiazol-3-ium-5-yl)acetamide.

Molecular Properties

Compound Name2-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]-N-(3-ethyloxadiazol-3-ium-5-yl)acetamide
PubChem CID53277483
Molecular FormulaC15H18N5O2S+
Molecular Weight332.41 g/mol
Exact Mass332.12
IUPAC Name2-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]-N-(3-ethyloxadiazol-3-ium-5-yl)acetamide
SMILESCCCc1ccc(C#N)c(SCC(=O)Nc2c[n+](CC)no2)n1
InChIInChI=1S/C15H17N5O2S/c1-3-5-12-7-6-11(8-16)15(17-12)23-10-13(21)18-14-9-20(4-2)19-22-14/h6-7,9H,3-5,10H2,1-2H3/p+1
InChIKeyDNJKWDIGVQXNRR-UHFFFAOYSA-O
XLogP1.93
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-(3-ethyloxadiazol-3-ium-5-yl)acetamide
CID 53294054
2-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 848027
2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]acetamide
CID 53295663
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-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide
CID 25038387
2-[[6-(4-chlorophenyl)-3-cyano-2-pyridinyl]sulfanyl]-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]acetamide
CID 53295683
2-[[4-[[2-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoyl]amino]acetic acid
CID 23745764
2-[(6-butyl-3-cyano-2-pyridinyl)sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide
CID 25048885
2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]acetamide
CID 53295889
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

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]-N-(3-ethyloxadiazol-3-ium-5-yl)acetamide?
The IUPAC name of 2-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]-N-(3-ethyloxadiazol-3-ium-5-yl)acetamide (CID 53277483) is 2-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]-N-(3-ethyloxadiazol-3-ium-5-yl)acetamide.
What is the SMILES notation for 2-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]-N-(3-ethyloxadiazol-3-ium-5-yl)acetamide?
The canonical SMILES for 2-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]-N-(3-ethyloxadiazol-3-ium-5-yl)acetamide is CCCc1ccc(C#N)c(SCC(=O)Nc2c[n+](CC)no2)n1.
What is the InChIKey of 2-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]-N-(3-ethyloxadiazol-3-ium-5-yl)acetamide?
The InChIKey is DNJKWDIGVQXNRR-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H17N5O2S/c1-3-5-12-7-6-11(8-16)15(17-12)23-10-13(21)18-14-9-20(4-2)19-22-14/h6-7,9H,3-5,10H2,1-2H3/p+1.
What are the key properties of 2-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]-N-(3-ethyloxadiazol-3-ium-5-yl)acetamide?
2-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]-N-(3-ethyloxadiazol-3-ium-5-yl)acetamide has a molecular weight of 332.41 g/mol, XLogP of 1.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]-N-(3-ethyloxadiazol-3-ium-5-yl)acetamide is sourced from PubChem (CID 53277483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).