3-[4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]phenyl]-4H-1,2,4-oxadiazol-5-one

C22H16N6O3S — CID 162757573

IUPAC3-[4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESCc1nc(COc2ncccn2)sc1-c1cccc(-c2ccc(-c3noc(=O)[nH]3)cc2)n1
InChIInChI=1S/C22H16N6O3S/c1-13-19(32-18(25-13)12-30-21-23-10-3-11-24-21)17-5-2-4-16(26-17)14-6-8-15(9-7-14)20-27-22(29)31-28-20/h2-11H,12H2,1H3,(H,27,28,29)
InChIKeyDQJQNYQNOJODBF-UHFFFAOYSA-N
MW444.48 g/mol
LogP3.89
Rot. Bonds6

About 3-[4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]phenyl]-4H-1,2,4-oxadiazol-5-one

3-[4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]phenyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 162757573) has the molecular formula C22H16N6O3S and a molecular weight of 444.48 g/mol. Its IUPAC name is 3-[4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]phenyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]phenyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID162757573
Molecular FormulaC22H16N6O3S
Molecular Weight444.48 g/mol
Exact Mass444.10
IUPAC Name3-[4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESCc1nc(COc2ncccn2)sc1-c1cccc(-c2ccc(-c3noc(=O)[nH]3)cc2)n1
InChIInChI=1S/C22H16N6O3S/c1-13-19(32-18(25-13)12-30-21-23-10-3-11-24-21)17-5-2-4-16(26-17)14-6-8-15(9-7-14)20-27-22(29)31-28-20/h2-11H,12H2,1H3,(H,27,28,29)
InChIKeyDQJQNYQNOJODBF-UHFFFAOYSA-N
XLogP3.89
TPSA119.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]phenyl]-4H-1,2,4-oxadiazol-5-one with MolForge

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Related Compounds

1-(3,3-Diphenylpropyl)-1-(2-morpholin-4-ylethyl)-3-[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]urea
CID 58938081
N-(2-ethoxypyrimidin-4-yl)-4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]pyrimidin-2-amine
CID 155538871
US9434719, 428 as TFA salt
CID 90452083
US9434719, 440 as TFA salt
CID 90452094
US9434719, 392 as TFA salt
CID 90454341
US9434719, 393 as TFA salt
CID 90454446
2-[[4-[2-(Tert-butylamino)-4-pyridin-3-yl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethanol
CID 118741410
2-(4-Butylphenyl)-4-methyl-5-(2-pyridin-3-ylpyrimidin-4-yl)-1,3-thiazole
CID 127043104
4-[2-[4-(Cyclohexen-1-yl)phenyl]-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-amine
CID 127044512
4-[2-[4-(Cyclopenten-1-yl)phenyl]-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-amine
CID 127045568
4-[4-[2-(4-Tert-butylphenyl)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]morpholine
CID 135370302
2-(4-Tert-butylphenyl)-4-methyl-5-(2-pyridin-3-ylpyrimidin-4-yl)-1,3-thiazole
CID 135370749

Frequently Asked Questions

What is the IUPAC name of 3-[4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]phenyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]phenyl]-4H-1,2,4-oxadiazol-5-one (CID 162757573) is 3-[4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]phenyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]phenyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]phenyl]-4H-1,2,4-oxadiazol-5-one is Cc1nc(COc2ncccn2)sc1-c1cccc(-c2ccc(-c3noc(=O)[nH]3)cc2)n1.
What is the InChIKey of 3-[4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]phenyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is DQJQNYQNOJODBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N6O3S/c1-13-19(32-18(25-13)12-30-21-23-10-3-11-24-21)17-5-2-4-16(26-17)14-6-8-15(9-7-14)20-27-22(29)31-28-20/h2-11H,12H2,1H3,(H,27,28,29).
What are the key properties of 3-[4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]phenyl]-4H-1,2,4-oxadiazol-5-one?
3-[4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]phenyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 444.48 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]phenyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 162757573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).