2-(1H-indol-3-yl)-5-(pyridin-2-ylmethylsulfanyl)-1,3,4-oxadiazole

C16H12N4OS — CID 858951

IUPAC2-(1H-indol-3-yl)-5-(pyridin-2-ylmethylsulfanyl)-1,3,4-oxadiazole
SMILESc1ccc(CSc2nnc(-c3c[nH]c4ccccc34)o2)nc1
InChIInChI=1S/C16H12N4OS/c1-2-7-14-12(6-1)13(9-18-14)15-19-20-16(21-15)22-10-11-5-3-4-8-17-11/h1-9,18H,10H2
InChIKeyBACWLPFOYYMIKB-UHFFFAOYSA-N
MW308.37 g/mol
LogP3.91
Rot. Bonds4

About 2-(1H-indol-3-yl)-5-(pyridin-2-ylmethylsulfanyl)-1,3,4-oxadiazole

2-(1H-indol-3-yl)-5-(pyridin-2-ylmethylsulfanyl)-1,3,4-oxadiazole (PubChem CID 858951) has the molecular formula C16H12N4OS and a molecular weight of 308.37 g/mol. Its IUPAC name is 2-(1H-indol-3-yl)-5-(pyridin-2-ylmethylsulfanyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(1H-indol-3-yl)-5-(pyridin-2-ylmethylsulfanyl)-1,3,4-oxadiazole
PubChem CID858951
Molecular FormulaC16H12N4OS
Molecular Weight308.37 g/mol
Exact Mass308.07
IUPAC Name2-(1H-indol-3-yl)-5-(pyridin-2-ylmethylsulfanyl)-1,3,4-oxadiazole
SMILESc1ccc(CSc2nnc(-c3c[nH]c4ccccc34)o2)nc1
InChIInChI=1S/C16H12N4OS/c1-2-7-14-12(6-1)13(9-18-14)15-19-20-16(21-15)22-10-11-5-3-4-8-17-11/h1-9,18H,10H2
InChIKeyBACWLPFOYYMIKB-UHFFFAOYSA-N
XLogP3.91
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-benzylsulfanyl-5-(1H-indol-3-yl)-1,3,4-oxadiazole
CID 858959
2-(1H-indol-3-yl)-5-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 135798291
2-(1H-indol-3-yl)-5-[(2-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 135623350
2-(1H-indol-3-yl)-5-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 4821152
2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 858962
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-5-(1H-indol-3-yl)-1,3,4-oxadiazole
CID 135558011
2-(furan-2-yl)-5-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 135569596
2-(4-fluorophenyl)-5-(pyridin-2-ylmethylsulfanyl)-1,3,4-oxadiazole
CID 859568
2-[(2-bromo-4,5-diethoxyphenyl)methylsulfanyl]-5-(1H-indol-3-yl)-1,3,4-oxadiazole
CID 135813308
2-(1H-indol-3-yl)-5-propan-2-ylsulfanyl-1,3,4-oxadiazole
CID 135667478
2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-5-(1H-indol-3-yl)-1,3,4-oxadiazole
CID 135588019
2-(3,5-dimethylphenyl)-5-(pyridin-2-ylmethylsulfanyl)-1,3,4-oxadiazole
CID 859602

Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-3-yl)-5-(pyridin-2-ylmethylsulfanyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(1H-indol-3-yl)-5-(pyridin-2-ylmethylsulfanyl)-1,3,4-oxadiazole (CID 858951) is 2-(1H-indol-3-yl)-5-(pyridin-2-ylmethylsulfanyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(1H-indol-3-yl)-5-(pyridin-2-ylmethylsulfanyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(1H-indol-3-yl)-5-(pyridin-2-ylmethylsulfanyl)-1,3,4-oxadiazole is c1ccc(CSc2nnc(-c3c[nH]c4ccccc34)o2)nc1.
What is the InChIKey of 2-(1H-indol-3-yl)-5-(pyridin-2-ylmethylsulfanyl)-1,3,4-oxadiazole?
The InChIKey is BACWLPFOYYMIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4OS/c1-2-7-14-12(6-1)13(9-18-14)15-19-20-16(21-15)22-10-11-5-3-4-8-17-11/h1-9,18H,10H2.
What are the key properties of 2-(1H-indol-3-yl)-5-(pyridin-2-ylmethylsulfanyl)-1,3,4-oxadiazole?
2-(1H-indol-3-yl)-5-(pyridin-2-ylmethylsulfanyl)-1,3,4-oxadiazole has a molecular weight of 308.37 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-3-yl)-5-(pyridin-2-ylmethylsulfanyl)-1,3,4-oxadiazole is sourced from PubChem (CID 858951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).