2-[5-amino-6-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-5-(azepane-4-carbonyl)benzonitrile

C24H21N7O2S — CID 135132438

IUPAC2-[5-amino-6-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-5-(azepane-4-carbonyl)benzonitrile
SMILESN#Cc1cc(C(=O)C2CCCNCC2)ccc1-c1cnc(N)c(-c2nnc(-c3cccs3)o2)n1
InChIInChI=1S/C24H21N7O2S/c25-12-16-11-15(21(32)14-3-1-8-27-9-7-14)5-6-17(16)18-13-28-22(26)20(29-18)24-31-30-23(33-24)19-4-2-10-34-19/h2,4-6,10-11,13-14,27H,1,3,7-9H2,(H2,26,28)
InChIKeyXCYSLDXQVTYYAX-UHFFFAOYSA-N
MW471.55 g/mol
LogP3.95
Rot. Bonds5

About 2-[5-amino-6-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-5-(azepane-4-carbonyl)benzonitrile

2-[5-amino-6-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-5-(azepane-4-carbonyl)benzonitrile (PubChem CID 135132438) has the molecular formula C24H21N7O2S and a molecular weight of 471.55 g/mol. Its IUPAC name is 2-[5-amino-6-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-5-(azepane-4-carbonyl)benzonitrile.

Molecular Properties

Compound Name2-[5-amino-6-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-5-(azepane-4-carbonyl)benzonitrile
PubChem CID135132438
Molecular FormulaC24H21N7O2S
Molecular Weight471.55 g/mol
Exact Mass471.15
IUPAC Name2-[5-amino-6-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-5-(azepane-4-carbonyl)benzonitrile
SMILESN#Cc1cc(C(=O)C2CCCNCC2)ccc1-c1cnc(N)c(-c2nnc(-c3cccs3)o2)n1
InChIInChI=1S/C24H21N7O2S/c25-12-16-11-15(21(32)14-3-1-8-27-9-7-14)5-6-17(16)18-13-28-22(26)20(29-18)24-31-30-23(33-24)19-4-2-10-34-19/h2,4-6,10-11,13-14,27H,1,3,7-9H2,(H2,26,28)
InChIKeyXCYSLDXQVTYYAX-UHFFFAOYSA-N
XLogP3.95
TPSA143.61 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.55
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[5-amino-6-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-5-(azepane-4-carbonyl)benzonitrile?
The IUPAC name of 2-[5-amino-6-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-5-(azepane-4-carbonyl)benzonitrile (CID 135132438) is 2-[5-amino-6-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-5-(azepane-4-carbonyl)benzonitrile.
What is the SMILES notation for 2-[5-amino-6-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-5-(azepane-4-carbonyl)benzonitrile?
The canonical SMILES for 2-[5-amino-6-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-5-(azepane-4-carbonyl)benzonitrile is N#Cc1cc(C(=O)C2CCCNCC2)ccc1-c1cnc(N)c(-c2nnc(-c3cccs3)o2)n1.
What is the InChIKey of 2-[5-amino-6-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-5-(azepane-4-carbonyl)benzonitrile?
The InChIKey is XCYSLDXQVTYYAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N7O2S/c25-12-16-11-15(21(32)14-3-1-8-27-9-7-14)5-6-17(16)18-13-28-22(26)20(29-18)24-31-30-23(33-24)19-4-2-10-34-19/h2,4-6,10-11,13-14,27H,1,3,7-9H2,(H2,26,28).
What are the key properties of 2-[5-amino-6-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-5-(azepane-4-carbonyl)benzonitrile?
2-[5-amino-6-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-5-(azepane-4-carbonyl)benzonitrile has a molecular weight of 471.55 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-amino-6-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-5-(azepane-4-carbonyl)benzonitrile is sourced from PubChem (CID 135132438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).