2-[5-(aziridin-1-yl)-3-(furan-2-yl)-6-pyridin-2-yl-4-thiophen-2-yl-3-(2H-triazol-4-yl)pyrazin-2-yl]-1,3-oxazole

C24H18N8O2S — CID 140979166

IUPAC2-[5-(aziridin-1-yl)-3-(furan-2-yl)-6-pyridin-2-yl-4-thiophen-2-yl-3-(2H-triazol-4-yl)pyrazin-2-yl]-1,3-oxazole
SMILESc1ccc(C2=C(N3CC3)N(c3cccs3)C(c3cn[nH]n3)(c3ccco3)C(c3ncco3)=N2)nc1
InChIInChI=1S/C24H18N8O2S/c1-2-8-25-16(5-1)20-23(31-10-11-31)32(19-7-4-14-35-19)24(17-15-27-30-29-17,18-6-3-12-33-18)21(28-20)22-26-9-13-34-22/h1-9,12-15H,10-11H2,(H,27,29,30)
InChIKeyXIVHVNPXBYFWTH-UHFFFAOYSA-N
MW482.53 g/mol
LogP3.74
Rot. Bonds6

About 2-[5-(aziridin-1-yl)-3-(furan-2-yl)-6-pyridin-2-yl-4-thiophen-2-yl-3-(2H-triazol-4-yl)pyrazin-2-yl]-1,3-oxazole

2-[5-(aziridin-1-yl)-3-(furan-2-yl)-6-pyridin-2-yl-4-thiophen-2-yl-3-(2H-triazol-4-yl)pyrazin-2-yl]-1,3-oxazole (PubChem CID 140979166) has the molecular formula C24H18N8O2S and a molecular weight of 482.53 g/mol. Its IUPAC name is 2-[5-(aziridin-1-yl)-3-(furan-2-yl)-6-pyridin-2-yl-4-thiophen-2-yl-3-(2H-triazol-4-yl)pyrazin-2-yl]-1,3-oxazole.

Molecular Properties

Compound Name2-[5-(aziridin-1-yl)-3-(furan-2-yl)-6-pyridin-2-yl-4-thiophen-2-yl-3-(2H-triazol-4-yl)pyrazin-2-yl]-1,3-oxazole
PubChem CID140979166
Molecular FormulaC24H18N8O2S
Molecular Weight482.53 g/mol
Exact Mass482.13
IUPAC Name2-[5-(aziridin-1-yl)-3-(furan-2-yl)-6-pyridin-2-yl-4-thiophen-2-yl-3-(2H-triazol-4-yl)pyrazin-2-yl]-1,3-oxazole
SMILESc1ccc(C2=C(N3CC3)N(c3cccs3)C(c3cn[nH]n3)(c3ccco3)C(c3ncco3)=N2)nc1
InChIInChI=1S/C24H18N8O2S/c1-2-8-25-16(5-1)20-23(31-10-11-31)32(19-7-4-14-35-19)24(17-15-27-30-29-17,18-6-3-12-33-18)21(28-20)22-26-9-13-34-22/h1-9,12-15H,10-11H2,(H,27,29,30)
InChIKeyXIVHVNPXBYFWTH-UHFFFAOYSA-N
XLogP3.74
TPSA112.24 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.53
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

4-[4-(furan-2-yl)-3-(1,3-oxazol-2-yl)-4-pyrrolidin-1-yl-5-(1H-pyrrol-2-yl)-2-thiophen-2-yl-1,2-oxazolidin-3-yl]morpholine
CID 141075075
4-[4-(furan-2-yl)-2-(1,3-oxazol-2-yl)-3-thiophen-2-yl-4-(2H-triazol-4-yl)-1,3-oxazolidin-2-yl]-3H-dioxazole
CID 141090806
3-[2-(furan-2-yl)-2-(oxadiazol-4-yl)-4-(1,2-oxazol-3-yl)-5-(1,3-oxazol-2-yl)-1-thiophen-2-yl-3H-pyrrol-3-yl]-1,2,5-oxadiazole
CID 141186215

Frequently Asked Questions

What is the IUPAC name of 2-[5-(aziridin-1-yl)-3-(furan-2-yl)-6-pyridin-2-yl-4-thiophen-2-yl-3-(2H-triazol-4-yl)pyrazin-2-yl]-1,3-oxazole?
The IUPAC name of 2-[5-(aziridin-1-yl)-3-(furan-2-yl)-6-pyridin-2-yl-4-thiophen-2-yl-3-(2H-triazol-4-yl)pyrazin-2-yl]-1,3-oxazole (CID 140979166) is 2-[5-(aziridin-1-yl)-3-(furan-2-yl)-6-pyridin-2-yl-4-thiophen-2-yl-3-(2H-triazol-4-yl)pyrazin-2-yl]-1,3-oxazole.
What is the SMILES notation for 2-[5-(aziridin-1-yl)-3-(furan-2-yl)-6-pyridin-2-yl-4-thiophen-2-yl-3-(2H-triazol-4-yl)pyrazin-2-yl]-1,3-oxazole?
The canonical SMILES for 2-[5-(aziridin-1-yl)-3-(furan-2-yl)-6-pyridin-2-yl-4-thiophen-2-yl-3-(2H-triazol-4-yl)pyrazin-2-yl]-1,3-oxazole is c1ccc(C2=C(N3CC3)N(c3cccs3)C(c3cn[nH]n3)(c3ccco3)C(c3ncco3)=N2)nc1.
What is the InChIKey of 2-[5-(aziridin-1-yl)-3-(furan-2-yl)-6-pyridin-2-yl-4-thiophen-2-yl-3-(2H-triazol-4-yl)pyrazin-2-yl]-1,3-oxazole?
The InChIKey is XIVHVNPXBYFWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N8O2S/c1-2-8-25-16(5-1)20-23(31-10-11-31)32(19-7-4-14-35-19)24(17-15-27-30-29-17,18-6-3-12-33-18)21(28-20)22-26-9-13-34-22/h1-9,12-15H,10-11H2,(H,27,29,30).
What are the key properties of 2-[5-(aziridin-1-yl)-3-(furan-2-yl)-6-pyridin-2-yl-4-thiophen-2-yl-3-(2H-triazol-4-yl)pyrazin-2-yl]-1,3-oxazole?
2-[5-(aziridin-1-yl)-3-(furan-2-yl)-6-pyridin-2-yl-4-thiophen-2-yl-3-(2H-triazol-4-yl)pyrazin-2-yl]-1,3-oxazole has a molecular weight of 482.53 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(aziridin-1-yl)-3-(furan-2-yl)-6-pyridin-2-yl-4-thiophen-2-yl-3-(2H-triazol-4-yl)pyrazin-2-yl]-1,3-oxazole is sourced from PubChem (CID 140979166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).