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

C21H20ClN6O2S+ — CID 53295285

IUPAC2-[[6-(4-chlorophenyl)-3-cyano-2-pyridinyl]sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)acetamide
SMILESN#Cc1ccc(-c2ccc(Cl)cc2)nc1SCC(=O)Nc1c[n+](N2CCCCC2)no1
InChIInChI=1S/C21H19ClN6O2S/c22-17-7-4-15(5-8-17)18-9-6-16(12-23)21(24-18)31-14-19(29)25-20-13-28(26-30-20)27-10-2-1-3-11-27/h4-9,13H,1-3,10-11,14H2/p+1
InChIKeyUSDLWJFJOHSPFQ-UHFFFAOYSA-O
MW455.95 g/mol
LogP3.40
Rot. Bonds6

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

2-[[6-(4-chlorophenyl)-3-cyano-2-pyridinyl]sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)acetamide (PubChem CID 53295285) has the molecular formula C21H20ClN6O2S+ and a molecular weight of 455.95 g/mol. Its IUPAC name is 2-[[6-(4-chlorophenyl)-3-cyano-2-pyridinyl]sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)acetamide.

Molecular Properties

Compound Name2-[[6-(4-chlorophenyl)-3-cyano-2-pyridinyl]sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)acetamide
PubChem CID53295285
Molecular FormulaC21H20ClN6O2S+
Molecular Weight455.95 g/mol
Exact Mass455.11
IUPAC Name2-[[6-(4-chlorophenyl)-3-cyano-2-pyridinyl]sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)acetamide
SMILESN#Cc1ccc(-c2ccc(Cl)cc2)nc1SCC(=O)Nc1c[n+](N2CCCCC2)no1
InChIInChI=1S/C21H19ClN6O2S/c22-17-7-4-15(5-8-17)18-9-6-16(12-23)21(24-18)31-14-19(29)25-20-13-28(26-30-20)27-10-2-1-3-11-27/h4-9,13H,1-3,10-11,14H2/p+1
InChIKeyUSDLWJFJOHSPFQ-UHFFFAOYSA-O
XLogP3.40
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.95
LogP ≤ 53.40
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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Related Compounds

2-[[6-(4-chlorophenyl)-3-cyano-2-pyridinyl]sulfanyl]-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]acetamide
CID 53295683
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)acetamide
CID 53295173
2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)acetamide
CID 53295175
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]acetamide
CID 23774888
2-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-N-phenylacetamide
CID 5058447
2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]acetamide
CID 53294593
N-(4-acetamidophenyl)-3-[[6-(4-chlorophenyl)-3-cyano-2-pyridinyl]sulfanyl]propanamide
CID 23804302
N-(4-bromophenyl)-3-[[6-(4-chlorophenyl)-3-cyano-2-pyridinyl]sulfanyl]propanamide
CID 23945159
2-[[3-cyano-6-(3,4-dimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(2,5-dichlorophenyl)acetamide
CID 1004316
2-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]-N-(3-ethyloxadiazol-3-ium-5-yl)acetamide
CID 53277483
2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]acetamide
CID 53295367
N-(4-chlorophenyl)-3-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]propanamide
CID 23917223

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(4-chlorophenyl)-3-cyano-2-pyridinyl]sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)acetamide?
The IUPAC name of 2-[[6-(4-chlorophenyl)-3-cyano-2-pyridinyl]sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)acetamide (CID 53295285) is 2-[[6-(4-chlorophenyl)-3-cyano-2-pyridinyl]sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)acetamide.
What is the SMILES notation for 2-[[6-(4-chlorophenyl)-3-cyano-2-pyridinyl]sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)acetamide?
The canonical SMILES for 2-[[6-(4-chlorophenyl)-3-cyano-2-pyridinyl]sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)acetamide is N#Cc1ccc(-c2ccc(Cl)cc2)nc1SCC(=O)Nc1c[n+](N2CCCCC2)no1.
What is the InChIKey of 2-[[6-(4-chlorophenyl)-3-cyano-2-pyridinyl]sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)acetamide?
The InChIKey is USDLWJFJOHSPFQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H19ClN6O2S/c22-17-7-4-15(5-8-17)18-9-6-16(12-23)21(24-18)31-14-19(29)25-20-13-28(26-30-20)27-10-2-1-3-11-27/h4-9,13H,1-3,10-11,14H2/p+1.
What are the key properties of 2-[[6-(4-chlorophenyl)-3-cyano-2-pyridinyl]sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)acetamide?
2-[[6-(4-chlorophenyl)-3-cyano-2-pyridinyl]sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)acetamide has a molecular weight of 455.95 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(4-chlorophenyl)-3-cyano-2-pyridinyl]sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)acetamide is sourced from PubChem (CID 53295285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).