[4-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]phenyl]-[4-(3,3-dimethylbutyl)-1,4-diazepan-1-yl]methanone;azane

C30H38N8O2 — CID 169431208

About [4-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]phenyl]-[4-(3,3-dimethylbutyl)-1,4-diazepan-1-yl]methanone;azane

[4-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]phenyl]-[4-(3,3-dimethylbutyl)-1,4-diazepan-1-yl]methanone;azane (PubChem CID 169431208) has the molecular formula C30H38N8O2 and a molecular weight of 542.69 g/mol. Its IUPAC name is [4-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]phenyl]-[4-(3,3-dimethylbutyl)-1,4-diazepan-1-yl]methanone;azane.

Molecular Properties

• Compound Name: [4-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]phenyl]-[4-(3,3-dimethylbutyl)-1,4-diazepan-1-yl]methanone;azane
• PubChem CID: 169431208
• Molecular Formula: C30H38N8O2
• Molecular Weight: 542.69 g/mol
• Exact Mass: 542.31
• IUPAC Name: [4-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]phenyl]-[4-(3,3-dimethylbutyl)-1,4-diazepan-1-yl]methanone;azane
• SMILES: CC(C)(C)CCN1CCCN(C(=O)c2ccc(-c3cnc(N)c(-c4nnc(-c5ccccc5)o4)n3)cc2)CC1.N
• InChI: InChI=1S/C30H35N7O2.H3N/c1-30(2,3)14-17-36-15-7-16-37(19-18-36)29(38)23-12-10-21(11-13-23)24-20-32-26(31)25(33-24)28-35-34-27(39-28)22-8-5-4-6-9-22;/h4-6,8-13,20H,7,14-19H2,1-3H3,(H2,31,32);1H3
• InChIKey: XLAPMIDCTDTYKG-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 149.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.69
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [4-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]phenyl]-[4-(3,3-dimethylbutyl)-1,4-diazepan-1-yl]methanone;azane?

The IUPAC name of [4-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]phenyl]-[4-(3,3-dimethylbutyl)-1,4-diazepan-1-yl]methanone;azane (CID 169431208) is [4-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]phenyl]-[4-(3,3-dimethylbutyl)-1,4-diazepan-1-yl]methanone;azane.

What is the SMILES notation for [4-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]phenyl]-[4-(3,3-dimethylbutyl)-1,4-diazepan-1-yl]methanone;azane?

The canonical SMILES for [4-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]phenyl]-[4-(3,3-dimethylbutyl)-1,4-diazepan-1-yl]methanone;azane is CC(C)(C)CCN1CCCN(C(=O)c2ccc(-c3cnc(N)c(-c4nnc(-c5ccccc5)o4)n3)cc2)CC1.N.

What is the InChIKey of [4-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]phenyl]-[4-(3,3-dimethylbutyl)-1,4-diazepan-1-yl]methanone;azane?

The InChIKey is XLAPMIDCTDTYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N7O2.H3N/c1-30(2,3)14-17-36-15-7-16-37(19-18-36)29(38)23-12-10-21(11-13-23)24-20-32-26(31)25(33-24)28-35-34-27(39-28)22-8-5-4-6-9-22;/h4-6,8-13,20H,7,14-19H2,1-3H3,(H2,31,32);1H3.

What are the key properties of [4-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]phenyl]-[4-(3,3-dimethylbutyl)-1,4-diazepan-1-yl]methanone;azane?

[4-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]phenyl]-[4-(3,3-dimethylbutyl)-1,4-diazepan-1-yl]methanone;azane has a molecular weight of 542.69 g/mol, XLogP of 5.19, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]phenyl]-[4-(3,3-dimethylbutyl)-1,4-diazepan-1-yl]methanone;azane is sourced from PubChem (CID 169431208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).