[4-amino-2-[[1-[4-(4-methylimidazol-1-yl)phenyl]sulfonylpiperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone

C25H24F2N6O3S2 — CID 10415371

About [4-amino-2-[[1-[4-(4-methylimidazol-1-yl)phenyl]sulfonylpiperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone

[4-amino-2-[[1-[4-(4-methylimidazol-1-yl)phenyl]sulfonylpiperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone (PubChem CID 10415371) has the molecular formula C25H24F2N6O3S2 and a molecular weight of 558.64 g/mol. Its IUPAC name is [4-amino-2-[[1-[4-(4-methylimidazol-1-yl)phenyl]sulfonylpiperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone.

Molecular Properties

• Compound Name: [4-amino-2-[[1-[4-(4-methylimidazol-1-yl)phenyl]sulfonylpiperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone
• PubChem CID: 10415371
• Molecular Formula: C25H24F2N6O3S2
• Molecular Weight: 558.64 g/mol
• Exact Mass: 558.13
• IUPAC Name: [4-amino-2-[[1-[4-(4-methylimidazol-1-yl)phenyl]sulfonylpiperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone
• SMILES: Cc1cn(-c2ccc(S(=O)(=O)N3CCC(Nc4nc(N)c(C(=O)c5c(F)cccc5F)s4)CC3)cc2)cn1
• InChI: InChI=1S/C25H24F2N6O3S2/c1-15-13-32(14-29-15)17-5-7-18(8-6-17)38(35,36)33-11-9-16(10-12-33)30-25-31-24(28)23(37-25)22(34)21-19(26)3-2-4-20(21)27/h2-8,13-14,16H,9-12,28H2,1H3,(H,30,31)
• InChIKey: QJDIIROZUZNUPG-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 123.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.64
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [4-amino-2-[[1-[4-(4-methylimidazol-1-yl)phenyl]sulfonylpiperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone?

The IUPAC name of [4-amino-2-[[1-[4-(4-methylimidazol-1-yl)phenyl]sulfonylpiperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone (CID 10415371) is [4-amino-2-[[1-[4-(4-methylimidazol-1-yl)phenyl]sulfonylpiperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone.

What is the SMILES notation for [4-amino-2-[[1-[4-(4-methylimidazol-1-yl)phenyl]sulfonylpiperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone?

The canonical SMILES for [4-amino-2-[[1-[4-(4-methylimidazol-1-yl)phenyl]sulfonylpiperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone is Cc1cn(-c2ccc(S(=O)(=O)N3CCC(Nc4nc(N)c(C(=O)c5c(F)cccc5F)s4)CC3)cc2)cn1.

What is the InChIKey of [4-amino-2-[[1-[4-(4-methylimidazol-1-yl)phenyl]sulfonylpiperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone?

The InChIKey is QJDIIROZUZNUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N6O3S2/c1-15-13-32(14-29-15)17-5-7-18(8-6-17)38(35,36)33-11-9-16(10-12-33)30-25-31-24(28)23(37-25)22(34)21-19(26)3-2-4-20(21)27/h2-8,13-14,16H,9-12,28H2,1H3,(H,30,31).

What are the key properties of [4-amino-2-[[1-[4-(4-methylimidazol-1-yl)phenyl]sulfonylpiperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone?

[4-amino-2-[[1-[4-(4-methylimidazol-1-yl)phenyl]sulfonylpiperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone has a molecular weight of 558.64 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-amino-2-[[1-[4-(4-methylimidazol-1-yl)phenyl]sulfonylpiperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone is sourced from PubChem (CID 10415371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).