[2-[[(6,7-difluoroquinoxalin-2-yl)amino]methyl]-4-methylpiperazin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone

C25H23F3N6OS — CID 10239311

About [2-[[(6,7-difluoroquinoxalin-2-yl)amino]methyl]-4-methylpiperazin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone

[2-[[(6,7-difluoroquinoxalin-2-yl)amino]methyl]-4-methylpiperazin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone (PubChem CID 10239311) has the molecular formula C25H23F3N6OS and a molecular weight of 512.56 g/mol. Its IUPAC name is [2-[[(6,7-difluoroquinoxalin-2-yl)amino]methyl]-4-methylpiperazin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone.

Molecular Properties

• Compound Name: [2-[[(6,7-difluoroquinoxalin-2-yl)amino]methyl]-4-methylpiperazin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
• PubChem CID: 10239311
• Molecular Formula: C25H23F3N6OS
• Molecular Weight: 512.56 g/mol
• Exact Mass: 512.16
• IUPAC Name: [2-[[(6,7-difluoroquinoxalin-2-yl)amino]methyl]-4-methylpiperazin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
• SMILES: Cc1nc(C(=O)N2CCN(C)CC2CNc2cnc3cc(F)c(F)cc3n2)c(-c2ccc(F)cc2)s1
• InChI: InChI=1S/C25H23F3N6OS/c1-14-31-23(24(36-14)15-3-5-16(26)6-4-15)25(35)34-8-7-33(2)13-17(34)11-30-22-12-29-20-9-18(27)19(28)10-21(20)32-22/h3-6,9-10,12,17H,7-8,11,13H2,1-2H3,(H,30,32)
• InChIKey: TVGUBIIWYBNRSO-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 74.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.56
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-[[(6,7-difluoroquinoxalin-2-yl)amino]methyl]-4-methylpiperazin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?

The IUPAC name of [2-[[(6,7-difluoroquinoxalin-2-yl)amino]methyl]-4-methylpiperazin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone (CID 10239311) is [2-[[(6,7-difluoroquinoxalin-2-yl)amino]methyl]-4-methylpiperazin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone.

What is the SMILES notation for [2-[[(6,7-difluoroquinoxalin-2-yl)amino]methyl]-4-methylpiperazin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?

The canonical SMILES for [2-[[(6,7-difluoroquinoxalin-2-yl)amino]methyl]-4-methylpiperazin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone is Cc1nc(C(=O)N2CCN(C)CC2CNc2cnc3cc(F)c(F)cc3n2)c(-c2ccc(F)cc2)s1.

What is the InChIKey of [2-[[(6,7-difluoroquinoxalin-2-yl)amino]methyl]-4-methylpiperazin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?

The InChIKey is TVGUBIIWYBNRSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N6OS/c1-14-31-23(24(36-14)15-3-5-16(26)6-4-15)25(35)34-8-7-33(2)13-17(34)11-30-22-12-29-20-9-18(27)19(28)10-21(20)32-22/h3-6,9-10,12,17H,7-8,11,13H2,1-2H3,(H,30,32).

What are the key properties of [2-[[(6,7-difluoroquinoxalin-2-yl)amino]methyl]-4-methylpiperazin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?

[2-[[(6,7-difluoroquinoxalin-2-yl)amino]methyl]-4-methylpiperazin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone has a molecular weight of 512.56 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(6,7-difluoroquinoxalin-2-yl)amino]methyl]-4-methylpiperazin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 10239311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).