2-[3-[(4-ethylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid

C26H27F3N4O6S2 — CID 67408036

IUPAC2-[3-[(4-ethylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCCc1ccc(CNC(=O)C2CN(c3nc(C)c(C(=O)O)s3)CCN2S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C26H27F3N4O6S2/c1-3-17-4-6-18(7-5-17)14-30-23(34)21-15-32(25-31-16(2)22(40-25)24(35)36)12-13-33(21)41(37,38)20-10-8-19(9-11-20)39-26(27,28)29/h4-11,21H,3,12-15H2,1-2H3,(H,30,34)(H,35,36)
InChIKeyNUNKZHFMZQOLPQ-UHFFFAOYSA-N
MW612.65 g/mol
LogP3.81
Rot. Bonds9

About 2-[3-[(4-ethylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid

2-[3-[(4-ethylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 67408036) has the molecular formula C26H27F3N4O6S2 and a molecular weight of 612.65 g/mol. Its IUPAC name is 2-[3-[(4-ethylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-[(4-ethylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID67408036
Molecular FormulaC26H27F3N4O6S2
Molecular Weight612.65 g/mol
Exact Mass612.13
IUPAC Name2-[3-[(4-ethylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCCc1ccc(CNC(=O)C2CN(c3nc(C)c(C(=O)O)s3)CCN2S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C26H27F3N4O6S2/c1-3-17-4-6-18(7-5-17)14-30-23(34)21-15-32(25-31-16(2)22(40-25)24(35)36)12-13-33(21)41(37,38)20-10-8-19(9-11-20)39-26(27,28)29/h4-11,21H,3,12-15H2,1-2H3,(H,30,34)(H,35,36)
InChIKeyNUNKZHFMZQOLPQ-UHFFFAOYSA-N
XLogP3.81
TPSA129.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.65
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-ethylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[3-[(4-ethylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 67408036) is 2-[3-[(4-ethylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[3-[(4-ethylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[3-[(4-ethylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid is CCc1ccc(CNC(=O)C2CN(c3nc(C)c(C(=O)O)s3)CCN2S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of 2-[3-[(4-ethylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is NUNKZHFMZQOLPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O6S2/c1-3-17-4-6-18(7-5-17)14-30-23(34)21-15-32(25-31-16(2)22(40-25)24(35)36)12-13-33(21)41(37,38)20-10-8-19(9-11-20)39-26(27,28)29/h4-11,21H,3,12-15H2,1-2H3,(H,30,34)(H,35,36).
What are the key properties of 2-[3-[(4-ethylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[3-[(4-ethylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 612.65 g/mol, XLogP of 3.81, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-ethylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 67408036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).