2-(2-chloro-4-pyridinyl)-5-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-oxadiazole

C16H10ClN5O2S — CID 121290391

IUPAC2-(2-chloro-4-pyridinyl)-5-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-oxadiazole
SMILESClc1cc(-c2nnc(SCc3nc(-c4ccccc4)no3)o2)ccn1
InChIInChI=1S/C16H10ClN5O2S/c17-12-8-11(6-7-18-12)15-20-21-16(23-15)25-9-13-19-14(22-24-13)10-4-2-1-3-5-10/h1-8H,9H2
InChIKeyMRPTVUXBJGOVPZ-UHFFFAOYSA-N
MW371.81 g/mol
LogP4.13
Rot. Bonds5

About 2-(2-chloro-4-pyridinyl)-5-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-oxadiazole

2-(2-chloro-4-pyridinyl)-5-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-oxadiazole (PubChem CID 121290391) has the molecular formula C16H10ClN5O2S and a molecular weight of 371.81 g/mol. Its IUPAC name is 2-(2-chloro-4-pyridinyl)-5-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2-chloro-4-pyridinyl)-5-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-oxadiazole
PubChem CID121290391
Molecular FormulaC16H10ClN5O2S
Molecular Weight371.81 g/mol
Exact Mass371.02
IUPAC Name2-(2-chloro-4-pyridinyl)-5-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-oxadiazole
SMILESClc1cc(-c2nnc(SCc3nc(-c4ccccc4)no3)o2)ccn1
InChIInChI=1S/C16H10ClN5O2S/c17-12-8-11(6-7-18-12)15-20-21-16(23-15)25-9-13-19-14(22-24-13)10-4-2-1-3-5-10/h1-8H,9H2
InChIKeyMRPTVUXBJGOVPZ-UHFFFAOYSA-N
XLogP4.13
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.81
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-pyridin-3-yl-1,3,4-oxadiazole
CID 31407605
2-pyridin-3-yl-5-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 121290445
2-(4-methylphenyl)-5-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 8528974
5-[(4-chlorophenyl)sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole
CID 27210901
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(2-methylfuran-3-yl)-1,3,4-oxadiazole
CID 8522043
2-(3-bromo-4-pyridinyl)-5-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 121290399
3-(2-nitrophenyl)-5-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 121290405
2-(1,3-oxazol-2-ylmethylsulfanyl)-5-phenyl-1,3,4-oxadiazole
CID 53495028
2-(3,5-dimethylphenyl)-5-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 55553029
2-(2-fluorophenyl)-5-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 8522890
2-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(4-ethoxyphenyl)-1,3,4-oxadiazole
CID 8913938
2-(3,5-dimethylphenyl)-5-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 46691356

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-pyridinyl)-5-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(2-chloro-4-pyridinyl)-5-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-oxadiazole (CID 121290391) is 2-(2-chloro-4-pyridinyl)-5-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(2-chloro-4-pyridinyl)-5-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(2-chloro-4-pyridinyl)-5-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-oxadiazole is Clc1cc(-c2nnc(SCc3nc(-c4ccccc4)no3)o2)ccn1.
What is the InChIKey of 2-(2-chloro-4-pyridinyl)-5-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-oxadiazole?
The InChIKey is MRPTVUXBJGOVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClN5O2S/c17-12-8-11(6-7-18-12)15-20-21-16(23-15)25-9-13-19-14(22-24-13)10-4-2-1-3-5-10/h1-8H,9H2.
What are the key properties of 2-(2-chloro-4-pyridinyl)-5-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-oxadiazole?
2-(2-chloro-4-pyridinyl)-5-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 371.81 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-pyridinyl)-5-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 121290391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).