2-[5-chloro-2-[[2-(2,4-difluorophenoxy)-2-(4-piperidin-1-ylsulfonylphenyl)propanoyl]amino]-1,3-thiazol-4-yl]acetic acid

C25H24ClF2N3O6S2 — CID 171354764

About 2-[5-chloro-2-[[2-(2,4-difluorophenoxy)-2-(4-piperidin-1-ylsulfonylphenyl)propanoyl]amino]-1,3-thiazol-4-yl]acetic acid

2-[5-chloro-2-[[2-(2,4-difluorophenoxy)-2-(4-piperidin-1-ylsulfonylphenyl)propanoyl]amino]-1,3-thiazol-4-yl]acetic acid (PubChem CID 171354764) has the molecular formula C25H24ClF2N3O6S2 and a molecular weight of 600.07 g/mol. Its IUPAC name is 2-[5-chloro-2-[[2-(2,4-difluorophenoxy)-2-(4-piperidin-1-ylsulfonylphenyl)propanoyl]amino]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-chloro-2-[[2-(2,4-difluorophenoxy)-2-(4-piperidin-1-ylsulfonylphenyl)propanoyl]amino]-1,3-thiazol-4-yl]acetic acid
• PubChem CID: 171354764
• Molecular Formula: C25H24ClF2N3O6S2
• Molecular Weight: 600.07 g/mol
• Exact Mass: 599.08
• IUPAC Name: 2-[5-chloro-2-[[2-(2,4-difluorophenoxy)-2-(4-piperidin-1-ylsulfonylphenyl)propanoyl]amino]-1,3-thiazol-4-yl]acetic acid
• SMILES: CC(Oc1ccc(F)cc1F)(C(=O)Nc1nc(CC(=O)O)c(Cl)s1)c1ccc(S(=O)(=O)N2CCCCC2)cc1
• InChI: InChI=1S/C25H24ClF2N3O6S2/c1-25(37-20-10-7-16(27)13-18(20)28,23(34)30-24-29-19(14-21(32)33)22(26)38-24)15-5-8-17(9-6-15)39(35,36)31-11-3-2-4-12-31/h5-10,13H,2-4,11-12,14H2,1H3,(H,32,33)(H,29,30,34)
• InChIKey: GFBOPUAFDNRAFW-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 125.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.07
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-[[2-(2,4-difluorophenoxy)-2-(4-piperidin-1-ylsulfonylphenyl)propanoyl]amino]-1,3-thiazol-4-yl]acetic acid?

The IUPAC name of 2-[5-chloro-2-[[2-(2,4-difluorophenoxy)-2-(4-piperidin-1-ylsulfonylphenyl)propanoyl]amino]-1,3-thiazol-4-yl]acetic acid (CID 171354764) is 2-[5-chloro-2-[[2-(2,4-difluorophenoxy)-2-(4-piperidin-1-ylsulfonylphenyl)propanoyl]amino]-1,3-thiazol-4-yl]acetic acid.

What is the SMILES notation for 2-[5-chloro-2-[[2-(2,4-difluorophenoxy)-2-(4-piperidin-1-ylsulfonylphenyl)propanoyl]amino]-1,3-thiazol-4-yl]acetic acid?

The canonical SMILES for 2-[5-chloro-2-[[2-(2,4-difluorophenoxy)-2-(4-piperidin-1-ylsulfonylphenyl)propanoyl]amino]-1,3-thiazol-4-yl]acetic acid is CC(Oc1ccc(F)cc1F)(C(=O)Nc1nc(CC(=O)O)c(Cl)s1)c1ccc(S(=O)(=O)N2CCCCC2)cc1.

What is the InChIKey of 2-[5-chloro-2-[[2-(2,4-difluorophenoxy)-2-(4-piperidin-1-ylsulfonylphenyl)propanoyl]amino]-1,3-thiazol-4-yl]acetic acid?

The InChIKey is GFBOPUAFDNRAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF2N3O6S2/c1-25(37-20-10-7-16(27)13-18(20)28,23(34)30-24-29-19(14-21(32)33)22(26)38-24)15-5-8-17(9-6-15)39(35,36)31-11-3-2-4-12-31/h5-10,13H,2-4,11-12,14H2,1H3,(H,32,33)(H,29,30,34).

What are the key properties of 2-[5-chloro-2-[[2-(2,4-difluorophenoxy)-2-(4-piperidin-1-ylsulfonylphenyl)propanoyl]amino]-1,3-thiazol-4-yl]acetic acid?

2-[5-chloro-2-[[2-(2,4-difluorophenoxy)-2-(4-piperidin-1-ylsulfonylphenyl)propanoyl]amino]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 600.07 g/mol, XLogP of 4.81, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-chloro-2-[[2-(2,4-difluorophenoxy)-2-(4-piperidin-1-ylsulfonylphenyl)propanoyl]amino]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 171354764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).