2-[3-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]phenol

C19H16N4O4S — CID 135996444

IUPAC2-[3-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]phenol
SMILESCOc1ccc(Cc2nnc(SCc3noc(-c4ccccc4O)n3)o2)cc1
InChIInChI=1S/C19H16N4O4S/c1-25-13-8-6-12(7-9-13)10-17-21-22-19(26-17)28-11-16-20-18(27-23-16)14-4-2-3-5-15(14)24/h2-9,24H,10-11H2,1H3
InChIKeyLSBPYIDSXFCXDJ-UHFFFAOYSA-N
MW396.43 g/mol
LogP3.72
Rot. Bonds7

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

2-[3-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]phenol (PubChem CID 135996444) has the molecular formula C19H16N4O4S and a molecular weight of 396.43 g/mol. Its IUPAC name is 2-[3-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]phenol.

Molecular Properties

Compound Name2-[3-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]phenol
PubChem CID135996444
Molecular FormulaC19H16N4O4S
Molecular Weight396.43 g/mol
Exact Mass396.09
IUPAC Name2-[3-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]phenol
SMILESCOc1ccc(Cc2nnc(SCc3noc(-c4ccccc4O)n3)o2)cc1
InChIInChI=1S/C19H16N4O4S/c1-25-13-8-6-12(7-9-13)10-17-21-22-19(26-17)28-11-16-20-18(27-23-16)14-4-2-3-5-15(14)24/h2-9,24H,10-11H2,1H3
InChIKeyLSBPYIDSXFCXDJ-UHFFFAOYSA-N
XLogP3.72
TPSA107.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]phenol?
The IUPAC name of 2-[3-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]phenol (CID 135996444) is 2-[3-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]phenol.
What is the SMILES notation for 2-[3-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]phenol?
The canonical SMILES for 2-[3-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]phenol is COc1ccc(Cc2nnc(SCc3noc(-c4ccccc4O)n3)o2)cc1.
What is the InChIKey of 2-[3-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]phenol?
The InChIKey is LSBPYIDSXFCXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O4S/c1-25-13-8-6-12(7-9-13)10-17-21-22-19(26-17)28-11-16-20-18(27-23-16)14-4-2-3-5-15(14)24/h2-9,24H,10-11H2,1H3.
What are the key properties of 2-[3-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]phenol?
2-[3-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]phenol has a molecular weight of 396.43 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]phenol is sourced from PubChem (CID 135996444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).