5-(azepan-1-yl)-N-(3,4-dichlorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-amine

C16H16Cl2N6O — CID 543252

IUPAC5-(azepan-1-yl)-N-(3,4-dichlorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-amine
SMILESClc1ccc(Nc2nc3nonc3nc2N2CCCCCC2)cc1Cl
InChIInChI=1S/C16H16Cl2N6O/c17-11-6-5-10(9-12(11)18)19-15-16(24-7-3-1-2-4-8-24)21-14-13(20-15)22-25-23-14/h5-6,9H,1-4,7-8H2,(H,19,20,22)
InChIKeyBEZMAQHXBCHFCA-UHFFFAOYSA-N
MW379.25 g/mol
LogP4.44
Rot. Bonds3

About 5-(azepan-1-yl)-N-(3,4-dichlorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-amine

5-(azepan-1-yl)-N-(3,4-dichlorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-amine (PubChem CID 543252) has the molecular formula C16H16Cl2N6O and a molecular weight of 379.25 g/mol. Its IUPAC name is 5-(azepan-1-yl)-N-(3,4-dichlorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-amine.

Molecular Properties

Compound Name5-(azepan-1-yl)-N-(3,4-dichlorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-amine
PubChem CID543252
Molecular FormulaC16H16Cl2N6O
Molecular Weight379.25 g/mol
Exact Mass378.08
IUPAC Name5-(azepan-1-yl)-N-(3,4-dichlorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-amine
SMILESClc1ccc(Nc2nc3nonc3nc2N2CCCCCC2)cc1Cl
InChIInChI=1S/C16H16Cl2N6O/c17-11-6-5-10(9-12(11)18)19-15-16(24-7-3-1-2-4-8-24)21-14-13(20-15)22-25-23-14/h5-6,9H,1-4,7-8H2,(H,19,20,22)
InChIKeyBEZMAQHXBCHFCA-UHFFFAOYSA-N
XLogP4.44
TPSA79.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.25
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-yl)-N-(3,4-dichlorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-amine?
The IUPAC name of 5-(azepan-1-yl)-N-(3,4-dichlorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-amine (CID 543252) is 5-(azepan-1-yl)-N-(3,4-dichlorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-amine.
What is the SMILES notation for 5-(azepan-1-yl)-N-(3,4-dichlorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-amine?
The canonical SMILES for 5-(azepan-1-yl)-N-(3,4-dichlorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-amine is Clc1ccc(Nc2nc3nonc3nc2N2CCCCCC2)cc1Cl.
What is the InChIKey of 5-(azepan-1-yl)-N-(3,4-dichlorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-amine?
The InChIKey is BEZMAQHXBCHFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2N6O/c17-11-6-5-10(9-12(11)18)19-15-16(24-7-3-1-2-4-8-24)21-14-13(20-15)22-25-23-14/h5-6,9H,1-4,7-8H2,(H,19,20,22).
What are the key properties of 5-(azepan-1-yl)-N-(3,4-dichlorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-amine?
5-(azepan-1-yl)-N-(3,4-dichlorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-amine has a molecular weight of 379.25 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-yl)-N-(3,4-dichlorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-amine is sourced from PubChem (CID 543252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).