1,4-diazepan-1-yl-[4-[5-methyl-6-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrazin-2-yl]phenyl]methanone

C25H24N6OS — CID 135137321

About 1,4-diazepan-1-yl-[4-[5-methyl-6-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrazin-2-yl]phenyl]methanone

1,4-diazepan-1-yl-[4-[5-methyl-6-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrazin-2-yl]phenyl]methanone (PubChem CID 135137321) has the molecular formula C25H24N6OS and a molecular weight of 456.58 g/mol. Its IUPAC name is 1,4-diazepan-1-yl-[4-[5-methyl-6-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrazin-2-yl]phenyl]methanone.

Molecular Properties

• Compound Name: 1,4-diazepan-1-yl-[4-[5-methyl-6-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrazin-2-yl]phenyl]methanone
• PubChem CID: 135137321
• Molecular Formula: C25H24N6OS
• Molecular Weight: 456.58 g/mol
• Exact Mass: 456.17
• IUPAC Name: 1,4-diazepan-1-yl-[4-[5-methyl-6-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrazin-2-yl]phenyl]methanone
• SMILES: Cc1ncc(-c2ccc(C(=O)N3CCCNCC3)cc2)nc1-c1nnc(-c2ccccc2)s1
• InChI: InChI=1S/C25H24N6OS/c1-17-22(24-30-29-23(33-24)19-6-3-2-4-7-19)28-21(16-27-17)18-8-10-20(11-9-18)25(32)31-14-5-12-26-13-15-31/h2-4,6-11,16,26H,5,12-15H2,1H3
• InChIKey: OFLAFRFZLHTIFW-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 83.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.58
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-1-yl-[4-[5-methyl-6-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrazin-2-yl]phenyl]methanone?

The IUPAC name of 1,4-diazepan-1-yl-[4-[5-methyl-6-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrazin-2-yl]phenyl]methanone (CID 135137321) is 1,4-diazepan-1-yl-[4-[5-methyl-6-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrazin-2-yl]phenyl]methanone.

What is the SMILES notation for 1,4-diazepan-1-yl-[4-[5-methyl-6-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrazin-2-yl]phenyl]methanone?

The canonical SMILES for 1,4-diazepan-1-yl-[4-[5-methyl-6-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrazin-2-yl]phenyl]methanone is Cc1ncc(-c2ccc(C(=O)N3CCCNCC3)cc2)nc1-c1nnc(-c2ccccc2)s1.

What is the InChIKey of 1,4-diazepan-1-yl-[4-[5-methyl-6-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrazin-2-yl]phenyl]methanone?

The InChIKey is OFLAFRFZLHTIFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6OS/c1-17-22(24-30-29-23(33-24)19-6-3-2-4-7-19)28-21(16-27-17)18-8-10-20(11-9-18)25(32)31-14-5-12-26-13-15-31/h2-4,6-11,16,26H,5,12-15H2,1H3.

What are the key properties of 1,4-diazepan-1-yl-[4-[5-methyl-6-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrazin-2-yl]phenyl]methanone?

1,4-diazepan-1-yl-[4-[5-methyl-6-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrazin-2-yl]phenyl]methanone has a molecular weight of 456.58 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1,4-diazepan-1-yl-[4-[5-methyl-6-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrazin-2-yl]phenyl]methanone is sourced from PubChem (CID 135137321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).