N-[[4-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-2-[4-(trifluoromethoxy)phenoxy]acetamide

C26H27F3N4O4S — CID 91036015

IUPACN-[[4-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-2-[4-(trifluoromethoxy)phenoxy]acetamide
SMILESCc1ccc(N2CCN(C(=O)c3csc(CNC(=O)COc4ccc(OC(F)(F)F)cc4)n3)CC2)c(C)c1
InChIInChI=1S/C26H27F3N4O4S/c1-17-3-8-22(18(2)13-17)32-9-11-33(12-10-32)25(35)21-16-38-24(31-21)14-30-23(34)15-36-19-4-6-20(7-5-19)37-26(27,28)29/h3-8,13,16H,9-12,14-15H2,1-2H3,(H,30,34)
InChIKeyWCOPMYUBLMOWPW-UHFFFAOYSA-N
MW548.59 g/mol
LogP4.32
Rot. Bonds8

About N-[[4-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-2-[4-(trifluoromethoxy)phenoxy]acetamide

N-[[4-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-2-[4-(trifluoromethoxy)phenoxy]acetamide (PubChem CID 91036015) has the molecular formula C26H27F3N4O4S and a molecular weight of 548.59 g/mol. Its IUPAC name is N-[[4-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-2-[4-(trifluoromethoxy)phenoxy]acetamide.

Molecular Properties

Compound NameN-[[4-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-2-[4-(trifluoromethoxy)phenoxy]acetamide
PubChem CID91036015
Molecular FormulaC26H27F3N4O4S
Molecular Weight548.59 g/mol
Exact Mass548.17
IUPAC NameN-[[4-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-2-[4-(trifluoromethoxy)phenoxy]acetamide
SMILESCc1ccc(N2CCN(C(=O)c3csc(CNC(=O)COc4ccc(OC(F)(F)F)cc4)n3)CC2)c(C)c1
InChIInChI=1S/C26H27F3N4O4S/c1-17-3-8-22(18(2)13-17)32-9-11-33(12-10-32)25(35)21-16-38-24(31-21)14-30-23(34)15-36-19-4-6-20(7-5-19)37-26(27,28)29/h3-8,13,16H,9-12,14-15H2,1-2H3,(H,30,34)
InChIKeyWCOPMYUBLMOWPW-UHFFFAOYSA-N
XLogP4.32
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.59
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-2-[4-(trifluoromethoxy)phenoxy]acetamide?
The IUPAC name of N-[[4-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-2-[4-(trifluoromethoxy)phenoxy]acetamide (CID 91036015) is N-[[4-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-2-[4-(trifluoromethoxy)phenoxy]acetamide.
What is the SMILES notation for N-[[4-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-2-[4-(trifluoromethoxy)phenoxy]acetamide?
The canonical SMILES for N-[[4-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-2-[4-(trifluoromethoxy)phenoxy]acetamide is Cc1ccc(N2CCN(C(=O)c3csc(CNC(=O)COc4ccc(OC(F)(F)F)cc4)n3)CC2)c(C)c1.
What is the InChIKey of N-[[4-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-2-[4-(trifluoromethoxy)phenoxy]acetamide?
The InChIKey is WCOPMYUBLMOWPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O4S/c1-17-3-8-22(18(2)13-17)32-9-11-33(12-10-32)25(35)21-16-38-24(31-21)14-30-23(34)15-36-19-4-6-20(7-5-19)37-26(27,28)29/h3-8,13,16H,9-12,14-15H2,1-2H3,(H,30,34).
What are the key properties of N-[[4-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-2-[4-(trifluoromethoxy)phenoxy]acetamide?
N-[[4-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-2-[4-(trifluoromethoxy)phenoxy]acetamide has a molecular weight of 548.59 g/mol, XLogP of 4.32, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-2-[4-(trifluoromethoxy)phenoxy]acetamide is sourced from PubChem (CID 91036015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).