2-(1,4-diazepane-1-carbonyl)benzonitrile;3-[5-(3-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-amine

C24H24N8O2S — CID 158245440

About 2-(1,4-diazepane-1-carbonyl)benzonitrile;3-[5-(3-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-amine

2-(1,4-diazepane-1-carbonyl)benzonitrile;3-[5-(3-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-amine (PubChem CID 158245440) has the molecular formula C24H24N8O2S and a molecular weight of 488.58 g/mol. Its IUPAC name is 2-(1,4-diazepane-1-carbonyl)benzonitrile;3-[5-(3-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-amine.

Molecular Properties

• Compound Name: 2-(1,4-diazepane-1-carbonyl)benzonitrile;3-[5-(3-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-amine
• PubChem CID: 158245440
• Molecular Formula: C24H24N8O2S
• Molecular Weight: 488.58 g/mol
• Exact Mass: 488.17
• IUPAC Name: 2-(1,4-diazepane-1-carbonyl)benzonitrile;3-[5-(3-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-amine
• SMILES: Cc1ccsc1-c1nnc(-c2nccnc2N)o1.N#Cc1ccccc1C(=O)N1CCCNCC1
• InChI: InChI=1S/C13H15N3O.C11H9N5OS/c14-10-11-4-1-2-5-12(11)13(17)16-8-3-6-15-7-9-16;1-6-2-5-18-8(6)11-16-15-10(17-11)7-9(12)14-4-3-13-7/h1-2,4-5,15H,3,6-9H2;2-5H,1H3,(H2,12,14)
• InChIKey: GGBFHPABHPNKEM-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 146.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.58
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepane-1-carbonyl)benzonitrile;3-[5-(3-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-amine?

The IUPAC name of 2-(1,4-diazepane-1-carbonyl)benzonitrile;3-[5-(3-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-amine (CID 158245440) is 2-(1,4-diazepane-1-carbonyl)benzonitrile;3-[5-(3-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-amine.

What is the SMILES notation for 2-(1,4-diazepane-1-carbonyl)benzonitrile;3-[5-(3-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-amine?

The canonical SMILES for 2-(1,4-diazepane-1-carbonyl)benzonitrile;3-[5-(3-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-amine is Cc1ccsc1-c1nnc(-c2nccnc2N)o1.N#Cc1ccccc1C(=O)N1CCCNCC1.

What is the InChIKey of 2-(1,4-diazepane-1-carbonyl)benzonitrile;3-[5-(3-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-amine?

The InChIKey is GGBFHPABHPNKEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O.C11H9N5OS/c14-10-11-4-1-2-5-12(11)13(17)16-8-3-6-15-7-9-16;1-6-2-5-18-8(6)11-16-15-10(17-11)7-9(12)14-4-3-13-7/h1-2,4-5,15H,3,6-9H2;2-5H,1H3,(H2,12,14).

What are the key properties of 2-(1,4-diazepane-1-carbonyl)benzonitrile;3-[5-(3-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-amine?

2-(1,4-diazepane-1-carbonyl)benzonitrile;3-[5-(3-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-amine has a molecular weight of 488.58 g/mol, XLogP of 3.14, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,4-diazepane-1-carbonyl)benzonitrile;3-[5-(3-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-amine is sourced from PubChem (CID 158245440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).