5-[3-[(2-methylphenyl)methylsulfanyl]propyl]-3-pyridin-4-yl-1,2,4-oxadiazole

C18H19N3OS — CID 78851641

IUPAC5-[3-[(2-methylphenyl)methylsulfanyl]propyl]-3-pyridin-4-yl-1,2,4-oxadiazole
SMILESCc1ccccc1CSCCCc1nc(-c2ccncc2)no1
InChIInChI=1S/C18H19N3OS/c1-14-5-2-3-6-16(14)13-23-12-4-7-17-20-18(21-22-17)15-8-10-19-11-9-15/h2-3,5-6,8-11H,4,7,12-13H2,1H3
InChIKeyPVPDXUYJJSPOET-UHFFFAOYSA-N
MW325.44 g/mol
LogP4.31
Rot. Bonds7

About 5-[3-[(2-methylphenyl)methylsulfanyl]propyl]-3-pyridin-4-yl-1,2,4-oxadiazole

5-[3-[(2-methylphenyl)methylsulfanyl]propyl]-3-pyridin-4-yl-1,2,4-oxadiazole (PubChem CID 78851641) has the molecular formula C18H19N3OS and a molecular weight of 325.44 g/mol. Its IUPAC name is 5-[3-[(2-methylphenyl)methylsulfanyl]propyl]-3-pyridin-4-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[3-[(2-methylphenyl)methylsulfanyl]propyl]-3-pyridin-4-yl-1,2,4-oxadiazole
PubChem CID78851641
Molecular FormulaC18H19N3OS
Molecular Weight325.44 g/mol
Exact Mass325.12
IUPAC Name5-[3-[(2-methylphenyl)methylsulfanyl]propyl]-3-pyridin-4-yl-1,2,4-oxadiazole
SMILESCc1ccccc1CSCCCc1nc(-c2ccncc2)no1
InChIInChI=1S/C18H19N3OS/c1-14-5-2-3-6-16(14)13-23-12-4-7-17-20-18(21-22-17)15-8-10-19-11-9-15/h2-3,5-6,8-11H,4,7,12-13H2,1H3
InChIKeyPVPDXUYJJSPOET-UHFFFAOYSA-N
XLogP4.31
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 54.31
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-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylpropyl]-3-pyridin-4-yl-1,2,4-oxadiazole
CID 16583139
5-(3-naphthalen-2-ylsulfanylpropyl)-3-pyridin-4-yl-1,2,4-oxadiazole
CID 16583186
N-methyl-N-[(2-methylphenyl)methyl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 30533862
3-butyl-5-[(2-methylphenyl)methylsulfanylmethyl]-1,2,4-oxadiazole
CID 78846380
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
N-propan-2-yl-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-amine
CID 54924301
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
5-[3-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylpropyl]-3-pyridin-4-yl-1,2,4-oxadiazole
CID 16583304
5-pentyl-3-phenyl-1,2,4-oxadiazole
CID 19658049
5-[3-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-pyridin-4-yl-1,2,4-oxadiazole
CID 112809516

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(2-methylphenyl)methylsulfanyl]propyl]-3-pyridin-4-yl-1,2,4-oxadiazole?
The IUPAC name of 5-[3-[(2-methylphenyl)methylsulfanyl]propyl]-3-pyridin-4-yl-1,2,4-oxadiazole (CID 78851641) is 5-[3-[(2-methylphenyl)methylsulfanyl]propyl]-3-pyridin-4-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[3-[(2-methylphenyl)methylsulfanyl]propyl]-3-pyridin-4-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-[3-[(2-methylphenyl)methylsulfanyl]propyl]-3-pyridin-4-yl-1,2,4-oxadiazole is Cc1ccccc1CSCCCc1nc(-c2ccncc2)no1.
What is the InChIKey of 5-[3-[(2-methylphenyl)methylsulfanyl]propyl]-3-pyridin-4-yl-1,2,4-oxadiazole?
The InChIKey is PVPDXUYJJSPOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3OS/c1-14-5-2-3-6-16(14)13-23-12-4-7-17-20-18(21-22-17)15-8-10-19-11-9-15/h2-3,5-6,8-11H,4,7,12-13H2,1H3.
What are the key properties of 5-[3-[(2-methylphenyl)methylsulfanyl]propyl]-3-pyridin-4-yl-1,2,4-oxadiazole?
5-[3-[(2-methylphenyl)methylsulfanyl]propyl]-3-pyridin-4-yl-1,2,4-oxadiazole has a molecular weight of 325.44 g/mol, XLogP of 4.31, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(2-methylphenyl)methylsulfanyl]propyl]-3-pyridin-4-yl-1,2,4-oxadiazole is sourced from PubChem (CID 78851641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).