5-(3-naphthalen-2-ylsulfanylpropyl)-3-pyridin-4-yl-1,2,4-oxadiazole

C20H17N3OS — CID 16583186

IUPAC5-(3-naphthalen-2-ylsulfanylpropyl)-3-pyridin-4-yl-1,2,4-oxadiazole
SMILESc1ccc2cc(SCCCc3nc(-c4ccncc4)no3)ccc2c1
InChIInChI=1S/C20H17N3OS/c1-2-5-17-14-18(8-7-15(17)4-1)25-13-3-6-19-22-20(23-24-19)16-9-11-21-12-10-16/h1-2,4-5,7-12,14H,3,6,13H2
InChIKeyHOWRYYQYLRGTML-UHFFFAOYSA-N
MW347.44 g/mol
LogP5.01
Rot. Bonds6

About 5-(3-naphthalen-2-ylsulfanylpropyl)-3-pyridin-4-yl-1,2,4-oxadiazole

5-(3-naphthalen-2-ylsulfanylpropyl)-3-pyridin-4-yl-1,2,4-oxadiazole (PubChem CID 16583186) has the molecular formula C20H17N3OS and a molecular weight of 347.44 g/mol. Its IUPAC name is 5-(3-naphthalen-2-ylsulfanylpropyl)-3-pyridin-4-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(3-naphthalen-2-ylsulfanylpropyl)-3-pyridin-4-yl-1,2,4-oxadiazole
PubChem CID16583186
Molecular FormulaC20H17N3OS
Molecular Weight347.44 g/mol
Exact Mass347.11
IUPAC Name5-(3-naphthalen-2-ylsulfanylpropyl)-3-pyridin-4-yl-1,2,4-oxadiazole
SMILESc1ccc2cc(SCCCc3nc(-c4ccncc4)no3)ccc2c1
InChIInChI=1S/C20H17N3OS/c1-2-5-17-14-18(8-7-15(17)4-1)25-13-3-6-19-22-20(23-24-19)16-9-11-21-12-10-16/h1-2,4-5,7-12,14H,3,6,13H2
InChIKeyHOWRYYQYLRGTML-UHFFFAOYSA-N
XLogP5.01
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.44
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[3-[(2-methylphenyl)methylsulfanyl]propyl]-3-pyridin-4-yl-1,2,4-oxadiazole
CID 78851641
5-[3-(1-phenyltetrazol-5-yl)sulfanylpropyl]-3-pyridin-4-yl-1,2,4-oxadiazole
CID 16583197
5-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 16583200
4-(2-naphthalen-2-ylsulfanylethyl)pyridine
CID 3627632
5-[3-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylpropyl]-3-pyridin-4-yl-1,2,4-oxadiazole
CID 16583139
5-[3-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-pyridin-4-yl-1,2,4-oxadiazole
CID 16583321
5-[3-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-pyridin-4-yl-1,2,4-oxadiazole
CID 16625017
5-[3-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylpropyl]-3-pyridin-4-yl-1,2,4-oxadiazole
CID 16583304
5-(3-naphthalen-2-yl-1,2,4-oxadiazol-5-yl)pentan-1-amine
CID 62717251
N-[2-(3,4-dimethylphenyl)sulfanylethyl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 46697653
3-pyridin-4-yl-5-(3-thieno[2,3-d]pyrimidin-4-ylsulfanylpropyl)-1,2,4-oxadiazole
CID 16583265
3-propyl-2-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]quinazolin-4-one
CID 16583234

Frequently Asked Questions

What is the IUPAC name of 5-(3-naphthalen-2-ylsulfanylpropyl)-3-pyridin-4-yl-1,2,4-oxadiazole?
The IUPAC name of 5-(3-naphthalen-2-ylsulfanylpropyl)-3-pyridin-4-yl-1,2,4-oxadiazole (CID 16583186) is 5-(3-naphthalen-2-ylsulfanylpropyl)-3-pyridin-4-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-(3-naphthalen-2-ylsulfanylpropyl)-3-pyridin-4-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-(3-naphthalen-2-ylsulfanylpropyl)-3-pyridin-4-yl-1,2,4-oxadiazole is c1ccc2cc(SCCCc3nc(-c4ccncc4)no3)ccc2c1.
What is the InChIKey of 5-(3-naphthalen-2-ylsulfanylpropyl)-3-pyridin-4-yl-1,2,4-oxadiazole?
The InChIKey is HOWRYYQYLRGTML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3OS/c1-2-5-17-14-18(8-7-15(17)4-1)25-13-3-6-19-22-20(23-24-19)16-9-11-21-12-10-16/h1-2,4-5,7-12,14H,3,6,13H2.
What are the key properties of 5-(3-naphthalen-2-ylsulfanylpropyl)-3-pyridin-4-yl-1,2,4-oxadiazole?
5-(3-naphthalen-2-ylsulfanylpropyl)-3-pyridin-4-yl-1,2,4-oxadiazole has a molecular weight of 347.44 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-naphthalen-2-ylsulfanylpropyl)-3-pyridin-4-yl-1,2,4-oxadiazole is sourced from PubChem (CID 16583186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).