2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-(3-ethyloxadiazol-3-ium-5-yl)acetamide

C15H16N5O2S+ — CID 53294054

IUPAC2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-(3-ethyloxadiazol-3-ium-5-yl)acetamide
SMILESCC[n+]1cc(NC(=O)CSc2nc3c(cc2C#N)CCC3)on1
InChIInChI=1S/C15H15N5O2S/c1-2-20-8-14(22-19-20)18-13(21)9-23-15-11(7-16)6-10-4-3-5-12(10)17-15/h6,8H,2-5,9H2,1H3/p+1
InChIKeyOJJRVQLYDRAOFY-UHFFFAOYSA-O
MW330.39 g/mol
LogP1.47
Rot. Bonds5

About 2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-(3-ethyloxadiazol-3-ium-5-yl)acetamide

2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-(3-ethyloxadiazol-3-ium-5-yl)acetamide (PubChem CID 53294054) has the molecular formula C15H16N5O2S+ and a molecular weight of 330.39 g/mol. Its IUPAC name is 2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-(3-ethyloxadiazol-3-ium-5-yl)acetamide.

Molecular Properties

Compound Name2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-(3-ethyloxadiazol-3-ium-5-yl)acetamide
PubChem CID53294054
Molecular FormulaC15H16N5O2S+
Molecular Weight330.39 g/mol
Exact Mass330.10
IUPAC Name2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-(3-ethyloxadiazol-3-ium-5-yl)acetamide
SMILESCC[n+]1cc(NC(=O)CSc2nc3c(cc2C#N)CCC3)on1
InChIInChI=1S/C15H15N5O2S/c1-2-20-8-14(22-19-20)18-13(21)9-23-15-11(7-16)6-10-4-3-5-12(10)17-15/h6,8H,2-5,9H2,1H3/p+1
InChIKeyOJJRVQLYDRAOFY-UHFFFAOYSA-O
XLogP1.47
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 51.47
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-methyloxadiazol-3-ium-5-yl)acetamide
CID 53294108
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-6-propyl-2-pyridinyl)sulfanyl]-N-(3-ethyloxadiazol-3-ium-5-yl)acetamide
CID 53277483
(1E)-2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-(3-ethyloxadiazol-3-ium-5-yl)ethanimidate
CID 53294059
(1E)-2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(3-ethyloxadiazol-3-ium-5-yl)ethanimidate
CID 53294057
2-(2-oxopropylsulfanyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 71670117
2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 5084092
2-(2-oxopropylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 2885672
ethyl 2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]acetate
CID 605145
2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(2,4-difluorophenyl)acetamide
CID 3685784
2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 23861141
2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 23916917

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-(3-ethyloxadiazol-3-ium-5-yl)acetamide?
The IUPAC name of 2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-(3-ethyloxadiazol-3-ium-5-yl)acetamide (CID 53294054) is 2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-(3-ethyloxadiazol-3-ium-5-yl)acetamide.
What is the SMILES notation for 2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-(3-ethyloxadiazol-3-ium-5-yl)acetamide?
The canonical SMILES for 2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-(3-ethyloxadiazol-3-ium-5-yl)acetamide is CC[n+]1cc(NC(=O)CSc2nc3c(cc2C#N)CCC3)on1.
What is the InChIKey of 2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-(3-ethyloxadiazol-3-ium-5-yl)acetamide?
The InChIKey is OJJRVQLYDRAOFY-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H15N5O2S/c1-2-20-8-14(22-19-20)18-13(21)9-23-15-11(7-16)6-10-4-3-5-12(10)17-15/h6,8H,2-5,9H2,1H3/p+1.
What are the key properties of 2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-(3-ethyloxadiazol-3-ium-5-yl)acetamide?
2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-(3-ethyloxadiazol-3-ium-5-yl)acetamide has a molecular weight of 330.39 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-(3-ethyloxadiazol-3-ium-5-yl)acetamide is sourced from PubChem (CID 53294054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).