4-[1-(1,3-oxazol-2-yl)-2-phenyl-2-pyridin-2-yl-5-(thiadiazol-4-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]oxadiazole

C25H15N9O2S2 — CID 140987549

IUPAC4-[1-(1,3-oxazol-2-yl)-2-phenyl-2-pyridin-2-yl-5-(thiadiazol-4-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]oxadiazole
SMILESc1ccc(C2(c3ccccn3)N=C(c3conn3)C(c3csnn3)=C(c3nccs3)N2c2ncco2)cc1
InChIInChI=1S/C25H15N9O2S2/c1-2-6-16(7-3-1)25(19-8-4-5-9-26-19)29-21(17-14-36-32-30-17)20(18-15-38-33-31-18)22(23-27-11-13-37-23)34(25)24-28-10-12-35-24/h1-15H
InChIKeyPLFAPYOXWCXQCX-UHFFFAOYSA-N
MW537.59 g/mol
LogP4.54
Rot. Bonds6

About 4-[1-(1,3-oxazol-2-yl)-2-phenyl-2-pyridin-2-yl-5-(thiadiazol-4-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]oxadiazole

4-[1-(1,3-oxazol-2-yl)-2-phenyl-2-pyridin-2-yl-5-(thiadiazol-4-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]oxadiazole (PubChem CID 140987549) has the molecular formula C25H15N9O2S2 and a molecular weight of 537.59 g/mol. Its IUPAC name is 4-[1-(1,3-oxazol-2-yl)-2-phenyl-2-pyridin-2-yl-5-(thiadiazol-4-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]oxadiazole.

Molecular Properties

Compound Name4-[1-(1,3-oxazol-2-yl)-2-phenyl-2-pyridin-2-yl-5-(thiadiazol-4-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]oxadiazole
PubChem CID140987549
Molecular FormulaC25H15N9O2S2
Molecular Weight537.59 g/mol
Exact Mass537.08
IUPAC Name4-[1-(1,3-oxazol-2-yl)-2-phenyl-2-pyridin-2-yl-5-(thiadiazol-4-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]oxadiazole
SMILESc1ccc(C2(c3ccccn3)N=C(c3conn3)C(c3csnn3)=C(c3nccs3)N2c2ncco2)cc1
InChIInChI=1S/C25H15N9O2S2/c1-2-6-16(7-3-1)25(19-8-4-5-9-26-19)29-21(17-14-36-32-30-17)20(18-15-38-33-31-18)22(23-27-11-13-37-23)34(25)24-28-10-12-35-24/h1-15H
InChIKeyPLFAPYOXWCXQCX-UHFFFAOYSA-N
XLogP4.54
TPSA132.11 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.59
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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Related Compounds

4-[2-pyridin-2-yl-4-(thiadiazol-4-yl)-6-(1,2-thiazol-3-yl)-1-(1,3-thiazol-2-yl)-2H-pyrimidin-5-yl]oxadiazole
CID 140970518

Frequently Asked Questions

What is the IUPAC name of 4-[1-(1,3-oxazol-2-yl)-2-phenyl-2-pyridin-2-yl-5-(thiadiazol-4-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]oxadiazole?
The IUPAC name of 4-[1-(1,3-oxazol-2-yl)-2-phenyl-2-pyridin-2-yl-5-(thiadiazol-4-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]oxadiazole (CID 140987549) is 4-[1-(1,3-oxazol-2-yl)-2-phenyl-2-pyridin-2-yl-5-(thiadiazol-4-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]oxadiazole.
What is the SMILES notation for 4-[1-(1,3-oxazol-2-yl)-2-phenyl-2-pyridin-2-yl-5-(thiadiazol-4-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]oxadiazole?
The canonical SMILES for 4-[1-(1,3-oxazol-2-yl)-2-phenyl-2-pyridin-2-yl-5-(thiadiazol-4-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]oxadiazole is c1ccc(C2(c3ccccn3)N=C(c3conn3)C(c3csnn3)=C(c3nccs3)N2c2ncco2)cc1.
What is the InChIKey of 4-[1-(1,3-oxazol-2-yl)-2-phenyl-2-pyridin-2-yl-5-(thiadiazol-4-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]oxadiazole?
The InChIKey is PLFAPYOXWCXQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15N9O2S2/c1-2-6-16(7-3-1)25(19-8-4-5-9-26-19)29-21(17-14-36-32-30-17)20(18-15-38-33-31-18)22(23-27-11-13-37-23)34(25)24-28-10-12-35-24/h1-15H.
What are the key properties of 4-[1-(1,3-oxazol-2-yl)-2-phenyl-2-pyridin-2-yl-5-(thiadiazol-4-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]oxadiazole?
4-[1-(1,3-oxazol-2-yl)-2-phenyl-2-pyridin-2-yl-5-(thiadiazol-4-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]oxadiazole has a molecular weight of 537.59 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1,3-oxazol-2-yl)-2-phenyl-2-pyridin-2-yl-5-(thiadiazol-4-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]oxadiazole is sourced from PubChem (CID 140987549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).