2-methyl-5-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole

C13H12N4O3S — CID 3164490

IUPAC2-methyl-5-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
SMILESCc1nnc(CSc2nnc(COc3ccccc3)o2)o1
InChIInChI=1S/C13H12N4O3S/c1-9-14-16-12(19-9)8-21-13-17-15-11(20-13)7-18-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
InChIKeyBUKADXZCCLLNEV-UHFFFAOYSA-N
MW304.33 g/mol
LogP2.63
Rot. Bonds6

About 2-methyl-5-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole

2-methyl-5-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole (PubChem CID 3164490) has the molecular formula C13H12N4O3S and a molecular weight of 304.33 g/mol. Its IUPAC name is 2-methyl-5-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-methyl-5-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
PubChem CID3164490
Molecular FormulaC13H12N4O3S
Molecular Weight304.33 g/mol
Exact Mass304.06
IUPAC Name2-methyl-5-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
SMILESCc1nnc(CSc2nnc(COc3ccccc3)o2)o1
InChIInChI=1S/C13H12N4O3S/c1-9-14-16-12(19-9)8-21-13-17-15-11(20-13)7-18-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
InChIKeyBUKADXZCCLLNEV-UHFFFAOYSA-N
XLogP2.63
TPSA87.07 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole?
The IUPAC name of 2-methyl-5-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole (CID 3164490) is 2-methyl-5-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-methyl-5-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-methyl-5-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole is Cc1nnc(CSc2nnc(COc3ccccc3)o2)o1.
What is the InChIKey of 2-methyl-5-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole?
The InChIKey is BUKADXZCCLLNEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O3S/c1-9-14-16-12(19-9)8-21-13-17-15-11(20-13)7-18-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3.
What are the key properties of 2-methyl-5-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole?
2-methyl-5-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole has a molecular weight of 304.33 g/mol, XLogP of 2.63, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole is sourced from PubChem (CID 3164490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).