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

C24H22ClF2N3O6S2 — CID 87075881

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

2-[5-chloro-2-[[2-(2,4-difluorophenoxy)-2-(4-piperidin-1-ylsulfonylphenyl)acetyl]amino]-1,3-thiazol-4-yl]acetic acid (PubChem CID 87075881) has the molecular formula C24H22ClF2N3O6S2 and a molecular weight of 586.04 g/mol. Its IUPAC name is 2-[5-chloro-2-[[2-(2,4-difluorophenoxy)-2-(4-piperidin-1-ylsulfonylphenyl)acetyl]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)acetyl]amino]-1,3-thiazol-4-yl]acetic acid
• PubChem CID: 87075881
• Molecular Formula: C24H22ClF2N3O6S2
• Molecular Weight: 586.04 g/mol
• Exact Mass: 585.06
• IUPAC Name: 2-[5-chloro-2-[[2-(2,4-difluorophenoxy)-2-(4-piperidin-1-ylsulfonylphenyl)acetyl]amino]-1,3-thiazol-4-yl]acetic acid
• SMILES: O=C(O)Cc1nc(NC(=O)C(Oc2ccc(F)cc2F)c2ccc(S(=O)(=O)N3CCCCC3)cc2)sc1Cl
• InChI: InChI=1S/C24H22ClF2N3O6S2/c25-22-18(13-20(31)32)28-24(37-22)29-23(33)21(36-19-9-6-15(26)12-17(19)27)14-4-7-16(8-5-14)38(34,35)30-10-2-1-3-11-30/h4-9,12,21H,1-3,10-11,13H2,(H,31,32)(H,28,29,33)
• InChIKey: UBIMHAVFPIUOAR-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 125.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.04
LogP ≤ 5	4.64
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)acetyl]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)acetyl]amino]-1,3-thiazol-4-yl]acetic acid (CID 87075881) is 2-[5-chloro-2-[[2-(2,4-difluorophenoxy)-2-(4-piperidin-1-ylsulfonylphenyl)acetyl]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)acetyl]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)acetyl]amino]-1,3-thiazol-4-yl]acetic acid is O=C(O)Cc1nc(NC(=O)C(Oc2ccc(F)cc2F)c2ccc(S(=O)(=O)N3CCCCC3)cc2)sc1Cl.

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

The InChIKey is UBIMHAVFPIUOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF2N3O6S2/c25-22-18(13-20(31)32)28-24(37-22)29-23(33)21(36-19-9-6-15(26)12-17(19)27)14-4-7-16(8-5-14)38(34,35)30-10-2-1-3-11-30/h4-9,12,21H,1-3,10-11,13H2,(H,31,32)(H,28,29,33).

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

2-[5-chloro-2-[[2-(2,4-difluorophenoxy)-2-(4-piperidin-1-ylsulfonylphenyl)acetyl]amino]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 586.04 g/mol, XLogP of 4.64, 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)acetyl]amino]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 87075881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).