2-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole

C15H12ClN3O2S — CID 31047035

IUPAC2-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
SMILESCOc1ccc(-c2nnc(SCc3ccc(Cl)nc3)o2)cc1
InChIInChI=1S/C15H12ClN3O2S/c1-20-12-5-3-11(4-6-12)14-18-19-15(21-14)22-9-10-2-7-13(16)17-8-10/h2-8H,9H2,1H3
InChIKeyWGHCCUMXBFADKL-UHFFFAOYSA-N
MW333.80 g/mol
LogP4.09
Rot. Bonds5

About 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole

2-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole (PubChem CID 31047035) has the molecular formula C15H12ClN3O2S and a molecular weight of 333.80 g/mol. Its IUPAC name is 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
PubChem CID31047035
Molecular FormulaC15H12ClN3O2S
Molecular Weight333.80 g/mol
Exact Mass333.03
IUPAC Name2-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
SMILESCOc1ccc(-c2nnc(SCc3ccc(Cl)nc3)o2)cc1
InChIInChI=1S/C15H12ClN3O2S/c1-20-12-5-3-11(4-6-12)14-18-19-15(21-14)22-9-10-2-7-13(16)17-8-10/h2-8H,9H2,1H3
InChIKeyWGHCCUMXBFADKL-UHFFFAOYSA-N
XLogP4.09
TPSA61.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.80
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-[5-(4-Ethoxy-phenyl)-[1,3,4]oxadiazol-2-yl]-pyridine
CID 647166
4-[5-(4-Isobutoxy-phenyl)-[1,3,4]oxadiazol-2-yl]-pyridine
CID 647974
2-[[4-(4-Methoxyphenyl)phenyl]methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole
CID 71212403
2-[(4-Methoxyphenyl)methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole
CID 76321807
4-[5-(4-Propoxy-phenyl)-[1,3,4]oxadiazol-2-yl]-pyridine
CID 647581
3-[5-(3-Methoxy-phenyl)-[1,3,4]oxadiazol-2-ylsulfanylmethyl]-pyridine
CID 647696
3-[5-(3,5-Dimethoxy-phenyl)-[1,3,4]oxadiazol-2-ylsulfanylmethyl]-pyridine
CID 650688
4-(5-Benzo[1,3]dioxol-5-yl-[1,3,4]oxadiazol-2-ylsulfanylmethyl)-pyridine
CID 655290
N'-{[4-(methyloxy)phenyl]carbonyl}-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetohydrazide
CID 1136149
2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone
CID 2403411
3-[5-(4-Methoxy-phenyl)-[1,3,4]oxadiazol-2-ylsulfanylmethyl]-pyridine
CID 3186457
4-[5-[(5-Pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]phenol
CID 155554102

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole (CID 31047035) is 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole is COc1ccc(-c2nnc(SCc3ccc(Cl)nc3)o2)cc1.
What is the InChIKey of 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole?
The InChIKey is WGHCCUMXBFADKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O2S/c1-20-12-5-3-11(4-6-12)14-18-19-15(21-14)22-9-10-2-7-13(16)17-8-10/h2-8H,9H2,1H3.
What are the key properties of 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole?
2-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole has a molecular weight of 333.80 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 31047035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).