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

C23H20N8O2S — CID 59471701

IUPAC2-[5-amino-6-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-5-(1,4-diazepane-1-carbonyl)benzonitrile
SMILESN#Cc1cc(C(=O)N2CCCNCC2)ccc1-c1cnc(N)c(-c2nnc(-c3cccs3)o2)n1
InChIInChI=1S/C23H20N8O2S/c24-12-15-11-14(23(32)31-8-2-6-26-7-9-31)4-5-16(15)17-13-27-20(25)19(28-17)22-30-29-21(33-22)18-3-1-10-34-18/h1,3-5,10-11,13,26H,2,6-9H2,(H2,25,27)
InChIKeyNBJWSNPFNTTZCV-UHFFFAOYSA-N
MW472.53 g/mol
LogP2.81
Rot. Bonds4

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

2-[5-amino-6-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-5-(1,4-diazepane-1-carbonyl)benzonitrile (PubChem CID 59471701) has the molecular formula C23H20N8O2S and a molecular weight of 472.53 g/mol. Its IUPAC name is 2-[5-amino-6-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-5-(1,4-diazepane-1-carbonyl)benzonitrile.

Molecular Properties

Compound Name2-[5-amino-6-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-5-(1,4-diazepane-1-carbonyl)benzonitrile
PubChem CID59471701
Molecular FormulaC23H20N8O2S
Molecular Weight472.53 g/mol
Exact Mass472.14
IUPAC Name2-[5-amino-6-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-5-(1,4-diazepane-1-carbonyl)benzonitrile
SMILESN#Cc1cc(C(=O)N2CCCNCC2)ccc1-c1cnc(N)c(-c2nnc(-c3cccs3)o2)n1
InChIInChI=1S/C23H20N8O2S/c24-12-15-11-14(23(32)31-8-2-6-26-7-9-31)4-5-16(15)17-13-27-20(25)19(28-17)22-30-29-21(33-22)18-3-1-10-34-18/h1,3-5,10-11,13,26H,2,6-9H2,(H2,25,27)
InChIKeyNBJWSNPFNTTZCV-UHFFFAOYSA-N
XLogP2.81
TPSA146.85 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.53
LogP ≤ 52.81
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-(1,4-diazepane-1-carbonyl)benzonitrile?
The IUPAC name of 2-[5-amino-6-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-5-(1,4-diazepane-1-carbonyl)benzonitrile (CID 59471701) is 2-[5-amino-6-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-5-(1,4-diazepane-1-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-(1,4-diazepane-1-carbonyl)benzonitrile?
The canonical SMILES for 2-[5-amino-6-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-5-(1,4-diazepane-1-carbonyl)benzonitrile is N#Cc1cc(C(=O)N2CCCNCC2)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-(1,4-diazepane-1-carbonyl)benzonitrile?
The InChIKey is NBJWSNPFNTTZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N8O2S/c24-12-15-11-14(23(32)31-8-2-6-26-7-9-31)4-5-16(15)17-13-27-20(25)19(28-17)22-30-29-21(33-22)18-3-1-10-34-18/h1,3-5,10-11,13,26H,2,6-9H2,(H2,25,27).
What are the key properties of 2-[5-amino-6-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-5-(1,4-diazepane-1-carbonyl)benzonitrile?
2-[5-amino-6-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-5-(1,4-diazepane-1-carbonyl)benzonitrile has a molecular weight of 472.53 g/mol, XLogP of 2.81, 4 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-(1,4-diazepane-1-carbonyl)benzonitrile is sourced from PubChem (CID 59471701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).