2-[[6-(4-chlorophenyl)-3-cyano-2-pyridinyl]sulfanyl]-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]acetamide

C19H17ClN5O3S+ — CID 53295683

IUPAC2-[[6-(4-chlorophenyl)-3-cyano-2-pyridinyl]sulfanyl]-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]acetamide
SMILESCOCC[n+]1cc(NC(=O)CSc2nc(-c3ccc(Cl)cc3)ccc2C#N)on1
InChIInChI=1S/C19H16ClN5O3S/c1-27-9-8-25-11-18(28-24-25)23-17(26)12-29-19-14(10-21)4-7-16(22-19)13-2-5-15(20)6-3-13/h2-7,11H,8-9,12H2,1H3/p+1
InChIKeyJPSRPFGWALCVNS-UHFFFAOYSA-O
MW430.90 g/mol
LogP2.93
Rot. Bonds8

About 2-[[6-(4-chlorophenyl)-3-cyano-2-pyridinyl]sulfanyl]-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]acetamide

2-[[6-(4-chlorophenyl)-3-cyano-2-pyridinyl]sulfanyl]-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]acetamide (PubChem CID 53295683) has the molecular formula C19H17ClN5O3S+ and a molecular weight of 430.90 g/mol. Its IUPAC name is 2-[[6-(4-chlorophenyl)-3-cyano-2-pyridinyl]sulfanyl]-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]acetamide.

Molecular Properties

Compound Name2-[[6-(4-chlorophenyl)-3-cyano-2-pyridinyl]sulfanyl]-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]acetamide
PubChem CID53295683
Molecular FormulaC19H17ClN5O3S+
Molecular Weight430.90 g/mol
Exact Mass430.07
IUPAC Name2-[[6-(4-chlorophenyl)-3-cyano-2-pyridinyl]sulfanyl]-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]acetamide
SMILESCOCC[n+]1cc(NC(=O)CSc2nc(-c3ccc(Cl)cc3)ccc2C#N)on1
InChIInChI=1S/C19H16ClN5O3S/c1-27-9-8-25-11-18(28-24-25)23-17(26)12-29-19-14(10-21)4-7-16(22-19)13-2-5-15(20)6-3-13/h2-7,11H,8-9,12H2,1H3/p+1
InChIKeyJPSRPFGWALCVNS-UHFFFAOYSA-O
XLogP2.93
TPSA104.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.90
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[6-(4-chlorophenyl)-3-cyano-2-pyridinyl]sulfanyl]-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]acetamide with MolForge

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Launch Full Analysis

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-(4-chlorophenyl)-3-cyano-2-pyridinyl]sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)acetamide
CID 53295285
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]acetamide
CID 53295873
2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]acetamide
CID 53295889
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]acetamide
CID 23774888
2-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]acetamide
CID 53295671
(1Z)-2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]ethanimidate
CID 53295678
N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]-2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide
CID 53295687
2-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]-N-(3-ethyloxadiazol-3-ium-5-yl)acetamide
CID 53277483
N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]-2-pyridin-2-ylsulfanylacetamide
CID 53295755
2-[[3-cyano-6-(3,4-dimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(2,5-dichlorophenyl)acetamide
CID 1004316
2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]acetamide
CID 53294593

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(4-chlorophenyl)-3-cyano-2-pyridinyl]sulfanyl]-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]acetamide?
The IUPAC name of 2-[[6-(4-chlorophenyl)-3-cyano-2-pyridinyl]sulfanyl]-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]acetamide (CID 53295683) is 2-[[6-(4-chlorophenyl)-3-cyano-2-pyridinyl]sulfanyl]-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]acetamide.
What is the SMILES notation for 2-[[6-(4-chlorophenyl)-3-cyano-2-pyridinyl]sulfanyl]-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]acetamide?
The canonical SMILES for 2-[[6-(4-chlorophenyl)-3-cyano-2-pyridinyl]sulfanyl]-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]acetamide is COCC[n+]1cc(NC(=O)CSc2nc(-c3ccc(Cl)cc3)ccc2C#N)on1.
What is the InChIKey of 2-[[6-(4-chlorophenyl)-3-cyano-2-pyridinyl]sulfanyl]-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]acetamide?
The InChIKey is JPSRPFGWALCVNS-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H16ClN5O3S/c1-27-9-8-25-11-18(28-24-25)23-17(26)12-29-19-14(10-21)4-7-16(22-19)13-2-5-15(20)6-3-13/h2-7,11H,8-9,12H2,1H3/p+1.
What are the key properties of 2-[[6-(4-chlorophenyl)-3-cyano-2-pyridinyl]sulfanyl]-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]acetamide?
2-[[6-(4-chlorophenyl)-3-cyano-2-pyridinyl]sulfanyl]-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]acetamide has a molecular weight of 430.90 g/mol, XLogP of 2.93, 8 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-(2-methoxyethyl)oxadiazol-3-ium-5-yl]acetamide is sourced from PubChem (CID 53295683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).