3-[5-(oxadiazol-4-yl)-3-(1,2-oxazol-3-yl)-2-(1,3-oxazol-2-yl)-2-(1H-pyrrol-2-yl)-1-thiophen-2-ylimidazol-4-yl]-1,2,5-oxadiazole

C21H13N9O4S — CID 141186221

IUPAC3-[5-(oxadiazol-4-yl)-3-(1,2-oxazol-3-yl)-2-(1,3-oxazol-2-yl)-2-(1H-pyrrol-2-yl)-1-thiophen-2-ylimidazol-4-yl]-1,2,5-oxadiazole
SMILESc1c[nH]c(C2(c3ncco3)N(c3ccon3)C(c3cnon3)=C(c3conn3)N2c2cccs2)c1
InChIInChI=1S/C21H13N9O4S/c1-3-15(22-6-1)21(20-23-7-9-31-20)29(16-5-8-32-27-16)18(13-11-24-34-26-13)19(14-12-33-28-25-14)30(21)17-4-2-10-35-17/h1-12,22H
InChIKeyGOUZKTJPPRNUQV-UHFFFAOYSA-N
MW487.46 g/mol
LogP3.57
Rot. Bonds6

About 3-[5-(oxadiazol-4-yl)-3-(1,2-oxazol-3-yl)-2-(1,3-oxazol-2-yl)-2-(1H-pyrrol-2-yl)-1-thiophen-2-ylimidazol-4-yl]-1,2,5-oxadiazole

3-[5-(oxadiazol-4-yl)-3-(1,2-oxazol-3-yl)-2-(1,3-oxazol-2-yl)-2-(1H-pyrrol-2-yl)-1-thiophen-2-ylimidazol-4-yl]-1,2,5-oxadiazole (PubChem CID 141186221) has the molecular formula C21H13N9O4S and a molecular weight of 487.46 g/mol. Its IUPAC name is 3-[5-(oxadiazol-4-yl)-3-(1,2-oxazol-3-yl)-2-(1,3-oxazol-2-yl)-2-(1H-pyrrol-2-yl)-1-thiophen-2-ylimidazol-4-yl]-1,2,5-oxadiazole.

Molecular Properties

Compound Name3-[5-(oxadiazol-4-yl)-3-(1,2-oxazol-3-yl)-2-(1,3-oxazol-2-yl)-2-(1H-pyrrol-2-yl)-1-thiophen-2-ylimidazol-4-yl]-1,2,5-oxadiazole
PubChem CID141186221
Molecular FormulaC21H13N9O4S
Molecular Weight487.46 g/mol
Exact Mass487.08
IUPAC Name3-[5-(oxadiazol-4-yl)-3-(1,2-oxazol-3-yl)-2-(1,3-oxazol-2-yl)-2-(1H-pyrrol-2-yl)-1-thiophen-2-ylimidazol-4-yl]-1,2,5-oxadiazole
SMILESc1c[nH]c(C2(c3ncco3)N(c3ccon3)C(c3cnon3)=C(c3conn3)N2c2cccs2)c1
InChIInChI=1S/C21H13N9O4S/c1-3-15(22-6-1)21(20-23-7-9-31-20)29(16-5-8-32-27-16)18(13-11-24-34-26-13)19(14-12-33-28-25-14)30(21)17-4-2-10-35-17/h1-12,22H
InChIKeyGOUZKTJPPRNUQV-UHFFFAOYSA-N
XLogP3.57
TPSA152.17 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.46
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze 3-[5-(oxadiazol-4-yl)-3-(1,2-oxazol-3-yl)-2-(1,3-oxazol-2-yl)-2-(1H-pyrrol-2-yl)-1-thiophen-2-ylimidazol-4-yl]-1,2,5-oxadiazole with MolForge

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Related Compounds

2-[3-(1H-imidazol-2-yl)-4-(1,2-oxazol-3-yl)-1-(1H-pyrrol-2-yl)-2-thiophen-2-yl-3H-pyrazol-5-yl]-1,3-oxazole
CID 140973569
2-[1-(1,2-oxazol-3-yl)-5-(1H-pyrrol-2-yl)-2-(2H-tetrazol-5-yl)-3-(1,2-thiazol-3-yl)-4-(2H-triazol-4-yl)imidazol-2-yl]-1,3-oxazole
CID 141084269
2-[1-(4,5-dihydro-1,3-oxazol-2-yl)-5-(1,2-oxazol-3-yl)-3-(1H-pyrrol-2-yl)-2-(1,2-thiazol-3-yl)-4-(1,3-thiazol-2-yl)imidazol-2-yl]-1,3-oxazole
CID 141183862

Frequently Asked Questions

What is the IUPAC name of 3-[5-(oxadiazol-4-yl)-3-(1,2-oxazol-3-yl)-2-(1,3-oxazol-2-yl)-2-(1H-pyrrol-2-yl)-1-thiophen-2-ylimidazol-4-yl]-1,2,5-oxadiazole?
The IUPAC name of 3-[5-(oxadiazol-4-yl)-3-(1,2-oxazol-3-yl)-2-(1,3-oxazol-2-yl)-2-(1H-pyrrol-2-yl)-1-thiophen-2-ylimidazol-4-yl]-1,2,5-oxadiazole (CID 141186221) is 3-[5-(oxadiazol-4-yl)-3-(1,2-oxazol-3-yl)-2-(1,3-oxazol-2-yl)-2-(1H-pyrrol-2-yl)-1-thiophen-2-ylimidazol-4-yl]-1,2,5-oxadiazole.
What is the SMILES notation for 3-[5-(oxadiazol-4-yl)-3-(1,2-oxazol-3-yl)-2-(1,3-oxazol-2-yl)-2-(1H-pyrrol-2-yl)-1-thiophen-2-ylimidazol-4-yl]-1,2,5-oxadiazole?
The canonical SMILES for 3-[5-(oxadiazol-4-yl)-3-(1,2-oxazol-3-yl)-2-(1,3-oxazol-2-yl)-2-(1H-pyrrol-2-yl)-1-thiophen-2-ylimidazol-4-yl]-1,2,5-oxadiazole is c1c[nH]c(C2(c3ncco3)N(c3ccon3)C(c3cnon3)=C(c3conn3)N2c2cccs2)c1.
What is the InChIKey of 3-[5-(oxadiazol-4-yl)-3-(1,2-oxazol-3-yl)-2-(1,3-oxazol-2-yl)-2-(1H-pyrrol-2-yl)-1-thiophen-2-ylimidazol-4-yl]-1,2,5-oxadiazole?
The InChIKey is GOUZKTJPPRNUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13N9O4S/c1-3-15(22-6-1)21(20-23-7-9-31-20)29(16-5-8-32-27-16)18(13-11-24-34-26-13)19(14-12-33-28-25-14)30(21)17-4-2-10-35-17/h1-12,22H.
What are the key properties of 3-[5-(oxadiazol-4-yl)-3-(1,2-oxazol-3-yl)-2-(1,3-oxazol-2-yl)-2-(1H-pyrrol-2-yl)-1-thiophen-2-ylimidazol-4-yl]-1,2,5-oxadiazole?
3-[5-(oxadiazol-4-yl)-3-(1,2-oxazol-3-yl)-2-(1,3-oxazol-2-yl)-2-(1H-pyrrol-2-yl)-1-thiophen-2-ylimidazol-4-yl]-1,2,5-oxadiazole has a molecular weight of 487.46 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(oxadiazol-4-yl)-3-(1,2-oxazol-3-yl)-2-(1,3-oxazol-2-yl)-2-(1H-pyrrol-2-yl)-1-thiophen-2-ylimidazol-4-yl]-1,2,5-oxadiazole is sourced from PubChem (CID 141186221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).