3-[(2-phenylmethoxyphenyl)methyl]-5-pyridin-4-yl-1,3,4-thiadiazol-2-one

C21H17N3O2S — CID 166367981

IUPAC3-[(2-phenylmethoxyphenyl)methyl]-5-pyridin-4-yl-1,3,4-thiadiazol-2-one
SMILESO=c1sc(-c2ccncc2)nn1Cc1ccccc1OCc1ccccc1
InChIInChI=1S/C21H17N3O2S/c25-21-24(23-20(27-21)17-10-12-22-13-11-17)14-18-8-4-5-9-19(18)26-15-16-6-2-1-3-7-16/h1-13H,14-15H2
InChIKeyMXOBESPHLRBLDY-UHFFFAOYSA-N
MW375.45 g/mol
LogP3.99
Rot. Bonds6

About 3-[(2-phenylmethoxyphenyl)methyl]-5-pyridin-4-yl-1,3,4-thiadiazol-2-one

3-[(2-phenylmethoxyphenyl)methyl]-5-pyridin-4-yl-1,3,4-thiadiazol-2-one (PubChem CID 166367981) has the molecular formula C21H17N3O2S and a molecular weight of 375.45 g/mol. Its IUPAC name is 3-[(2-phenylmethoxyphenyl)methyl]-5-pyridin-4-yl-1,3,4-thiadiazol-2-one.

Molecular Properties

Compound Name3-[(2-phenylmethoxyphenyl)methyl]-5-pyridin-4-yl-1,3,4-thiadiazol-2-one
PubChem CID166367981
Molecular FormulaC21H17N3O2S
Molecular Weight375.45 g/mol
Exact Mass375.10
IUPAC Name3-[(2-phenylmethoxyphenyl)methyl]-5-pyridin-4-yl-1,3,4-thiadiazol-2-one
SMILESO=c1sc(-c2ccncc2)nn1Cc1ccccc1OCc1ccccc1
InChIInChI=1S/C21H17N3O2S/c25-21-24(23-20(27-21)17-10-12-22-13-11-17)14-18-8-4-5-9-19(18)26-15-16-6-2-1-3-7-16/h1-13H,14-15H2
InChIKeyMXOBESPHLRBLDY-UHFFFAOYSA-N
XLogP3.99
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2-phenylmethoxyphenyl)methyl]imidazole
CID 12903383
4-[[2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine
CID 167786530
2-(pyridin-4-ylmethoxy)aniline
CID 16788077
2-benzyl-4-(4-chlorophenyl)-6-phenylmethoxy-5-pyridin-4-ylpyridazin-3-one;2-benzyl-5-(4-chlorophenyl)-6-phenylmethoxy-4-pyridin-4-ylpyridazin-3-one
CID 157383647
2-[3-(2-phenylmethoxyphenyl)propyl]-1,3-thiazole-4-carboxylic acid
CID 18973803
1-methyl-3-(4-methyl-1,3-thiazol-2-yl)-5-phenylmethoxy-6-pyridin-4-ylpyridin-2-one
CID 18315853
(5S)-3-benzyl-5-[(2-phenylmethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 126155945
2-(2-phenylmethoxyphenoxy)pyridine
CID 19835584
N-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]-1-pyridin-4-ylmethanamine
CID 4718122
3-[(2-benzylphenoxy)methyl]pyridine
CID 112814185
(2S,3R)-3-pyrazol-1-yl-N-[[2-(pyridin-4-ylmethoxy)phenyl]methyl]butan-2-amine
CID 95281267
triphenyl-[(2-phenylmethoxyphenyl)methyl]phosphanium chloride
CID 19423967

Frequently Asked Questions

What is the IUPAC name of 3-[(2-phenylmethoxyphenyl)methyl]-5-pyridin-4-yl-1,3,4-thiadiazol-2-one?
The IUPAC name of 3-[(2-phenylmethoxyphenyl)methyl]-5-pyridin-4-yl-1,3,4-thiadiazol-2-one (CID 166367981) is 3-[(2-phenylmethoxyphenyl)methyl]-5-pyridin-4-yl-1,3,4-thiadiazol-2-one.
What is the SMILES notation for 3-[(2-phenylmethoxyphenyl)methyl]-5-pyridin-4-yl-1,3,4-thiadiazol-2-one?
The canonical SMILES for 3-[(2-phenylmethoxyphenyl)methyl]-5-pyridin-4-yl-1,3,4-thiadiazol-2-one is O=c1sc(-c2ccncc2)nn1Cc1ccccc1OCc1ccccc1.
What is the InChIKey of 3-[(2-phenylmethoxyphenyl)methyl]-5-pyridin-4-yl-1,3,4-thiadiazol-2-one?
The InChIKey is MXOBESPHLRBLDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O2S/c25-21-24(23-20(27-21)17-10-12-22-13-11-17)14-18-8-4-5-9-19(18)26-15-16-6-2-1-3-7-16/h1-13H,14-15H2.
What are the key properties of 3-[(2-phenylmethoxyphenyl)methyl]-5-pyridin-4-yl-1,3,4-thiadiazol-2-one?
3-[(2-phenylmethoxyphenyl)methyl]-5-pyridin-4-yl-1,3,4-thiadiazol-2-one has a molecular weight of 375.45 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-phenylmethoxyphenyl)methyl]-5-pyridin-4-yl-1,3,4-thiadiazol-2-one is sourced from PubChem (CID 166367981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).