4-[1-(1,2-oxazol-3-yl)-2-(1,3-oxazol-2-yl)-1-(1,2-thiazol-3-yl)-1-(1,3-thiazol-2-yl)-5-(1H-1,2,4-triazol-5-yl)-1-(2H-triazol-4-yl)-3H-thiadiazol-4-yl]oxadiazole

C20H14N14O3S3 — CID 141138350

IUPAC4-[1-(1,2-oxazol-3-yl)-2-(1,3-oxazol-2-yl)-1-(1,2-thiazol-3-yl)-1-(1,3-thiazol-2-yl)-5-(1H-1,2,4-triazol-5-yl)-1-(2H-triazol-4-yl)-3H-thiadiazol-4-yl]oxadiazole
SMILESc1n[nH]c(C2=C(c3conn3)NN(c3ncco3)S2(c2cn[nH]n2)(c2ccon2)(c2ccsn2)c2nccs2)n1
InChIInChI=1S/C20H14N14O3S3/c1-5-36-30-13(1)40(14-2-7-39-31-14,15-9-24-32-27-15,20-22-4-8-38-20)17(18-23-11-25-28-18)16(12-10-37-33-26-12)29-34(40)19-21-3-6-35-19/h1-11,29H,(H,23,25,28)(H,24,27,32)
InChIKeyMQHTXBIGOOZCLN-UHFFFAOYSA-N
MW594.63 g/mol
LogP3.07
Rot. Bonds7

About 4-[1-(1,2-oxazol-3-yl)-2-(1,3-oxazol-2-yl)-1-(1,2-thiazol-3-yl)-1-(1,3-thiazol-2-yl)-5-(1H-1,2,4-triazol-5-yl)-1-(2H-triazol-4-yl)-3H-thiadiazol-4-yl]oxadiazole

4-[1-(1,2-oxazol-3-yl)-2-(1,3-oxazol-2-yl)-1-(1,2-thiazol-3-yl)-1-(1,3-thiazol-2-yl)-5-(1H-1,2,4-triazol-5-yl)-1-(2H-triazol-4-yl)-3H-thiadiazol-4-yl]oxadiazole (PubChem CID 141138350) has the molecular formula C20H14N14O3S3 and a molecular weight of 594.63 g/mol. Its IUPAC name is 4-[1-(1,2-oxazol-3-yl)-2-(1,3-oxazol-2-yl)-1-(1,2-thiazol-3-yl)-1-(1,3-thiazol-2-yl)-5-(1H-1,2,4-triazol-5-yl)-1-(2H-triazol-4-yl)-3H-thiadiazol-4-yl]oxadiazole.

Molecular Properties

Compound Name4-[1-(1,2-oxazol-3-yl)-2-(1,3-oxazol-2-yl)-1-(1,2-thiazol-3-yl)-1-(1,3-thiazol-2-yl)-5-(1H-1,2,4-triazol-5-yl)-1-(2H-triazol-4-yl)-3H-thiadiazol-4-yl]oxadiazole
PubChem CID141138350
Molecular FormulaC20H14N14O3S3
Molecular Weight594.63 g/mol
Exact Mass594.05
IUPAC Name4-[1-(1,2-oxazol-3-yl)-2-(1,3-oxazol-2-yl)-1-(1,2-thiazol-3-yl)-1-(1,3-thiazol-2-yl)-5-(1H-1,2,4-triazol-5-yl)-1-(2H-triazol-4-yl)-3H-thiadiazol-4-yl]oxadiazole
SMILESc1n[nH]c(C2=C(c3conn3)NN(c3ncco3)S2(c2cn[nH]n2)(c2ccon2)(c2ccsn2)c2nccs2)n1
InChIInChI=1S/C20H14N14O3S3/c1-5-36-30-13(1)40(14-2-7-39-31-14,15-9-24-32-27-15,20-22-4-8-38-20)17(18-23-11-25-28-18)16(12-10-37-33-26-12)29-34(40)19-21-3-6-35-19/h1-11,29H,(H,23,25,28)(H,24,27,32)
InChIKeyMQHTXBIGOOZCLN-UHFFFAOYSA-N
XLogP3.07
TPSA215.17 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.63
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Analyze 4-[1-(1,2-oxazol-3-yl)-2-(1,3-oxazol-2-yl)-1-(1,2-thiazol-3-yl)-1-(1,3-thiazol-2-yl)-5-(1H-1,2,4-triazol-5-yl)-1-(2H-triazol-4-yl)-3H-thiadiazol-4-yl]oxadiazole with MolForge

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Related Compounds

2-[2-(1H-imidazol-2-yl)-1-(1,2-oxazol-3-yl)-5-(1H-pyrazol-5-yl)-1-(1,2-thiazol-3-yl)-1-(1,3-thiazol-2-yl)-1,3,4-thiadiazol-1-yl]-1,3-oxazole
CID 141099587
4-[1-(1,2-oxazol-3-yl)-1-(1,3-oxazol-2-yl)-1-(1,2-thiazol-3-yl)-1-(1,3-thiazol-2-yl)-5-(2H-triazol-4-yl)thiadiazol-4-yl]oxadiazole
CID 141195790
4-[1-(1H-imidazol-2-yl)-1-(1,2-oxazol-3-yl)-1-(1,3-oxazol-2-yl)-5-(1,2-thiazol-3-yl)-1-(1,3-thiazol-2-yl)thiadiazol-4-yl]oxadiazole
CID 141329193
1,2,4-oxadiazole;1,3,4-oxadiazole;bis(1,2-oxazole);bis(1,3-oxazole);thiadiazole;1,2,4-thiadiazole;1,2,5-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole;2H-triazole
CID 163855582

Frequently Asked Questions

What is the IUPAC name of 4-[1-(1,2-oxazol-3-yl)-2-(1,3-oxazol-2-yl)-1-(1,2-thiazol-3-yl)-1-(1,3-thiazol-2-yl)-5-(1H-1,2,4-triazol-5-yl)-1-(2H-triazol-4-yl)-3H-thiadiazol-4-yl]oxadiazole?
The IUPAC name of 4-[1-(1,2-oxazol-3-yl)-2-(1,3-oxazol-2-yl)-1-(1,2-thiazol-3-yl)-1-(1,3-thiazol-2-yl)-5-(1H-1,2,4-triazol-5-yl)-1-(2H-triazol-4-yl)-3H-thiadiazol-4-yl]oxadiazole (CID 141138350) is 4-[1-(1,2-oxazol-3-yl)-2-(1,3-oxazol-2-yl)-1-(1,2-thiazol-3-yl)-1-(1,3-thiazol-2-yl)-5-(1H-1,2,4-triazol-5-yl)-1-(2H-triazol-4-yl)-3H-thiadiazol-4-yl]oxadiazole.
What is the SMILES notation for 4-[1-(1,2-oxazol-3-yl)-2-(1,3-oxazol-2-yl)-1-(1,2-thiazol-3-yl)-1-(1,3-thiazol-2-yl)-5-(1H-1,2,4-triazol-5-yl)-1-(2H-triazol-4-yl)-3H-thiadiazol-4-yl]oxadiazole?
The canonical SMILES for 4-[1-(1,2-oxazol-3-yl)-2-(1,3-oxazol-2-yl)-1-(1,2-thiazol-3-yl)-1-(1,3-thiazol-2-yl)-5-(1H-1,2,4-triazol-5-yl)-1-(2H-triazol-4-yl)-3H-thiadiazol-4-yl]oxadiazole is c1n[nH]c(C2=C(c3conn3)NN(c3ncco3)S2(c2cn[nH]n2)(c2ccon2)(c2ccsn2)c2nccs2)n1.
What is the InChIKey of 4-[1-(1,2-oxazol-3-yl)-2-(1,3-oxazol-2-yl)-1-(1,2-thiazol-3-yl)-1-(1,3-thiazol-2-yl)-5-(1H-1,2,4-triazol-5-yl)-1-(2H-triazol-4-yl)-3H-thiadiazol-4-yl]oxadiazole?
The InChIKey is MQHTXBIGOOZCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N14O3S3/c1-5-36-30-13(1)40(14-2-7-39-31-14,15-9-24-32-27-15,20-22-4-8-38-20)17(18-23-11-25-28-18)16(12-10-37-33-26-12)29-34(40)19-21-3-6-35-19/h1-11,29H,(H,23,25,28)(H,24,27,32).
What are the key properties of 4-[1-(1,2-oxazol-3-yl)-2-(1,3-oxazol-2-yl)-1-(1,2-thiazol-3-yl)-1-(1,3-thiazol-2-yl)-5-(1H-1,2,4-triazol-5-yl)-1-(2H-triazol-4-yl)-3H-thiadiazol-4-yl]oxadiazole?
4-[1-(1,2-oxazol-3-yl)-2-(1,3-oxazol-2-yl)-1-(1,2-thiazol-3-yl)-1-(1,3-thiazol-2-yl)-5-(1H-1,2,4-triazol-5-yl)-1-(2H-triazol-4-yl)-3H-thiadiazol-4-yl]oxadiazole has a molecular weight of 594.63 g/mol, XLogP of 3.07, 7 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1,2-oxazol-3-yl)-2-(1,3-oxazol-2-yl)-1-(1,2-thiazol-3-yl)-1-(1,3-thiazol-2-yl)-5-(1H-1,2,4-triazol-5-yl)-1-(2H-triazol-4-yl)-3H-thiadiazol-4-yl]oxadiazole is sourced from PubChem (CID 141138350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).