ethyl 2-hydroxy-2-[4-methyl-2-[3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazol-5-yl]acetate

C30H35F3N4O7S2 — CID 67407760

About ethyl 2-hydroxy-2-[4-methyl-2-[3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazol-5-yl]acetate

ethyl 2-hydroxy-2-[4-methyl-2-[3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazol-5-yl]acetate (PubChem CID 67407760) has the molecular formula C30H35F3N4O7S2 and a molecular weight of 684.76 g/mol. Its IUPAC name is ethyl 2-hydroxy-2-[4-methyl-2-[3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazol-5-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-hydroxy-2-[4-methyl-2-[3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazol-5-yl]acetate
• PubChem CID: 67407760
• Molecular Formula: C30H35F3N4O7S2
• Molecular Weight: 684.76 g/mol
• Exact Mass: 684.19
• IUPAC Name: ethyl 2-hydroxy-2-[4-methyl-2-[3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazol-5-yl]acetate
• SMILES: CCCc1ccc(CNC(=O)C2CN(c3nc(C)c(C(O)C(=O)OCC)s3)CCN2S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1
• InChI: InChI=1S/C30H35F3N4O7S2/c1-4-6-20-7-9-21(10-8-20)17-34-27(39)24-18-36(29-35-19(3)26(45-29)25(38)28(40)43-5-2)15-16-37(24)46(41,42)23-13-11-22(12-14-23)44-30(31,32)33/h7-14,24-25,38H,4-6,15-18H2,1-3H3,(H,34,39)
• InChIKey: HDPRCVTXXVFGNB-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 138.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	684.76
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-2-[4-methyl-2-[3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazol-5-yl]acetate?

The IUPAC name of ethyl 2-hydroxy-2-[4-methyl-2-[3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazol-5-yl]acetate (CID 67407760) is ethyl 2-hydroxy-2-[4-methyl-2-[3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazol-5-yl]acetate.

What is the SMILES notation for ethyl 2-hydroxy-2-[4-methyl-2-[3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazol-5-yl]acetate?

The canonical SMILES for ethyl 2-hydroxy-2-[4-methyl-2-[3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazol-5-yl]acetate is CCCc1ccc(CNC(=O)C2CN(c3nc(C)c(C(O)C(=O)OCC)s3)CCN2S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1.

What is the InChIKey of ethyl 2-hydroxy-2-[4-methyl-2-[3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazol-5-yl]acetate?

The InChIKey is HDPRCVTXXVFGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F3N4O7S2/c1-4-6-20-7-9-21(10-8-20)17-34-27(39)24-18-36(29-35-19(3)26(45-29)25(38)28(40)43-5-2)15-16-37(24)46(41,42)23-13-11-22(12-14-23)44-30(31,32)33/h7-14,24-25,38H,4-6,15-18H2,1-3H3,(H,34,39).

What are the key properties of ethyl 2-hydroxy-2-[4-methyl-2-[3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazol-5-yl]acetate?

ethyl 2-hydroxy-2-[4-methyl-2-[3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazol-5-yl]acetate has a molecular weight of 684.76 g/mol, XLogP of 4.10, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-hydroxy-2-[4-methyl-2-[3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazol-5-yl]acetate is sourced from PubChem (CID 67407760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).