but-2-ynyl 4-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]piperazine-1-carboxylate

C21H21N7O3 — CID 66744705

IUPACbut-2-ynyl 4-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]piperazine-1-carboxylate
SMILESCC#CCOC(=O)N1CCN(c2cnc(N)c(-c3nnc(-c4ccccc4)o3)n2)CC1
InChIInChI=1S/C21H21N7O3/c1-2-3-13-30-21(29)28-11-9-27(10-12-28)16-14-23-18(22)17(24-16)20-26-25-19(31-20)15-7-5-4-6-8-15/h4-8,14H,9-13H2,1H3,(H2,22,23)
InChIKeyZNMZPXQGPCXJQW-UHFFFAOYSA-N
MW419.45 g/mol
LogP2.06
Rot. Bonds4

About but-2-ynyl 4-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]piperazine-1-carboxylate

but-2-ynyl 4-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]piperazine-1-carboxylate (PubChem CID 66744705) has the molecular formula C21H21N7O3 and a molecular weight of 419.45 g/mol. Its IUPAC name is but-2-ynyl 4-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebut-2-ynyl 4-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]piperazine-1-carboxylate
PubChem CID66744705
Molecular FormulaC21H21N7O3
Molecular Weight419.45 g/mol
Exact Mass419.17
IUPAC Namebut-2-ynyl 4-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]piperazine-1-carboxylate
SMILESCC#CCOC(=O)N1CCN(c2cnc(N)c(-c3nnc(-c4ccccc4)o3)n2)CC1
InChIInChI=1S/C21H21N7O3/c1-2-3-13-30-21(29)28-11-9-27(10-12-28)16-14-23-18(22)17(24-16)20-26-25-19(31-20)15-7-5-4-6-8-15/h4-8,14H,9-13H2,1H3,(H2,22,23)
InChIKeyZNMZPXQGPCXJQW-UHFFFAOYSA-N
XLogP2.06
TPSA123.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of but-2-ynyl 4-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]piperazine-1-carboxylate?
The IUPAC name of but-2-ynyl 4-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]piperazine-1-carboxylate (CID 66744705) is but-2-ynyl 4-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for but-2-ynyl 4-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for but-2-ynyl 4-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]piperazine-1-carboxylate is CC#CCOC(=O)N1CCN(c2cnc(N)c(-c3nnc(-c4ccccc4)o3)n2)CC1.
What is the InChIKey of but-2-ynyl 4-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]piperazine-1-carboxylate?
The InChIKey is ZNMZPXQGPCXJQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O3/c1-2-3-13-30-21(29)28-11-9-27(10-12-28)16-14-23-18(22)17(24-16)20-26-25-19(31-20)15-7-5-4-6-8-15/h4-8,14H,9-13H2,1H3,(H2,22,23).
What are the key properties of but-2-ynyl 4-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]piperazine-1-carboxylate?
but-2-ynyl 4-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]piperazine-1-carboxylate has a molecular weight of 419.45 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-ynyl 4-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 66744705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).