3-(4-propan-2-ylphenyl)-5-(thieno[2,3-d]pyrimidin-4-ylsulfanylmethyl)-1,2,4-oxadiazole

C18H16N4OS2 — CID 8522998

IUPAC3-(4-propan-2-ylphenyl)-5-(thieno[2,3-d]pyrimidin-4-ylsulfanylmethyl)-1,2,4-oxadiazole
SMILESCC(C)c1ccc(-c2noc(CSc3ncnc4sccc34)n2)cc1
InChIInChI=1S/C18H16N4OS2/c1-11(2)12-3-5-13(6-4-12)16-21-15(23-22-16)9-25-18-14-7-8-24-17(14)19-10-20-18/h3-8,10-11H,9H2,1-2H3
InChIKeyJGBBMXXJKLKLSF-UHFFFAOYSA-N
MW368.49 g/mol
LogP5.16
Rot. Bonds5

About 3-(4-propan-2-ylphenyl)-5-(thieno[2,3-d]pyrimidin-4-ylsulfanylmethyl)-1,2,4-oxadiazole

3-(4-propan-2-ylphenyl)-5-(thieno[2,3-d]pyrimidin-4-ylsulfanylmethyl)-1,2,4-oxadiazole (PubChem CID 8522998) has the molecular formula C18H16N4OS2 and a molecular weight of 368.49 g/mol. Its IUPAC name is 3-(4-propan-2-ylphenyl)-5-(thieno[2,3-d]pyrimidin-4-ylsulfanylmethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-propan-2-ylphenyl)-5-(thieno[2,3-d]pyrimidin-4-ylsulfanylmethyl)-1,2,4-oxadiazole
PubChem CID8522998
Molecular FormulaC18H16N4OS2
Molecular Weight368.49 g/mol
Exact Mass368.08
IUPAC Name3-(4-propan-2-ylphenyl)-5-(thieno[2,3-d]pyrimidin-4-ylsulfanylmethyl)-1,2,4-oxadiazole
SMILESCC(C)c1ccc(-c2noc(CSc3ncnc4sccc34)n2)cc1
InChIInChI=1S/C18H16N4OS2/c1-11(2)12-3-5-13(6-4-12)16-21-15(23-22-16)9-25-18-14-7-8-24-17(14)19-10-20-18/h3-8,10-11H,9H2,1-2H3
InChIKeyJGBBMXXJKLKLSF-UHFFFAOYSA-N
XLogP5.16
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.49
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-phenyl-5-(thieno[2,3-d]pyrimidin-4-ylsulfanylmethyl)-1,2,4-oxadiazole
CID 7889538
3-pyridin-4-yl-5-(3-thieno[2,3-d]pyrimidin-4-ylsulfanylpropyl)-1,2,4-oxadiazole
CID 16583265
3-(4-methoxyphenyl)-5-(thieno[3,2-d]pyrimidin-4-ylsulfanylmethyl)-1,2,4-oxadiazole
CID 18123891
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 7742545
3-methyl-5-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-amine
CID 8521474
2-(4-methylphenyl)-5-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 8528974
N-(furan-2-ylmethyl)-5-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 26027813
5-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 18171412
2-methyl-3-thieno[2,3-d]pyrimidin-4-ylsulfanylpropanoic acid
CID 64914745
2-methyl-N-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine
CID 60672964
2-methyl-1-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 43625121
3-(furan-2-yl)-5-[(1S)-1-thieno[2,3-d]pyrimidin-4-ylsulfanylethyl]-1,2,4-oxadiazole
CID 36981909

Frequently Asked Questions

What is the IUPAC name of 3-(4-propan-2-ylphenyl)-5-(thieno[2,3-d]pyrimidin-4-ylsulfanylmethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(4-propan-2-ylphenyl)-5-(thieno[2,3-d]pyrimidin-4-ylsulfanylmethyl)-1,2,4-oxadiazole (CID 8522998) is 3-(4-propan-2-ylphenyl)-5-(thieno[2,3-d]pyrimidin-4-ylsulfanylmethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-propan-2-ylphenyl)-5-(thieno[2,3-d]pyrimidin-4-ylsulfanylmethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-propan-2-ylphenyl)-5-(thieno[2,3-d]pyrimidin-4-ylsulfanylmethyl)-1,2,4-oxadiazole is CC(C)c1ccc(-c2noc(CSc3ncnc4sccc34)n2)cc1.
What is the InChIKey of 3-(4-propan-2-ylphenyl)-5-(thieno[2,3-d]pyrimidin-4-ylsulfanylmethyl)-1,2,4-oxadiazole?
The InChIKey is JGBBMXXJKLKLSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4OS2/c1-11(2)12-3-5-13(6-4-12)16-21-15(23-22-16)9-25-18-14-7-8-24-17(14)19-10-20-18/h3-8,10-11H,9H2,1-2H3.
What are the key properties of 3-(4-propan-2-ylphenyl)-5-(thieno[2,3-d]pyrimidin-4-ylsulfanylmethyl)-1,2,4-oxadiazole?
3-(4-propan-2-ylphenyl)-5-(thieno[2,3-d]pyrimidin-4-ylsulfanylmethyl)-1,2,4-oxadiazole has a molecular weight of 368.49 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-propan-2-ylphenyl)-5-(thieno[2,3-d]pyrimidin-4-ylsulfanylmethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 8522998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).