2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide;oxalic acid

C23H29F3N4O6S — CID 71780553

IUPAC2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide;oxalic acid
SMILESCC(C)(C)c1csc(CN2CCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)n1.O=C(O)C(=O)O
InChIInChI=1S/C21H27F3N4O2S.C2H2O4/c1-20(2,3)17-14-31-19(26-17)13-28-10-8-27(9-11-28)12-18(29)25-15-4-6-16(7-5-15)30-21(22,23)24;3-1(4)2(5)6/h4-7,14H,8-13H2,1-3H3,(H,25,29);(H,3,4)(H,5,6)
InChIKeyWEITXXCCXACZNI-UHFFFAOYSA-N
MW546.57 g/mol
LogP3.25
Rot. Bonds6

About 2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide;oxalic acid

2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide;oxalic acid (PubChem CID 71780553) has the molecular formula C23H29F3N4O6S and a molecular weight of 546.57 g/mol. Its IUPAC name is 2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide;oxalic acid.

Molecular Properties

Compound Name2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide;oxalic acid
PubChem CID71780553
Molecular FormulaC23H29F3N4O6S
Molecular Weight546.57 g/mol
Exact Mass546.18
IUPAC Name2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide;oxalic acid
SMILESCC(C)(C)c1csc(CN2CCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)n1.O=C(O)C(=O)O
InChIInChI=1S/C21H27F3N4O2S.C2H2O4/c1-20(2,3)17-14-31-19(26-17)13-28-10-8-27(9-11-28)12-18(29)25-15-4-6-16(7-5-15)30-21(22,23)24;3-1(4)2(5)6/h4-7,14H,8-13H2,1-3H3,(H,25,29);(H,3,4)(H,5,6)
InChIKeyWEITXXCCXACZNI-UHFFFAOYSA-N
XLogP3.25
TPSA132.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.57
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzothiazol-2-yl)-2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]acetamide;oxalic acid
CID 71780557
2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 9129907
2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-N-(2,5-dimethoxyphenyl)acetamide
CID 30486261
2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 30486272
2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 29166416
N-(2-methylpropyl)-2-[4-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]piperazin-1-yl]acetamide
CID 9435405
2-[4-(4-methylbenzoyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 9020888
2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 31129600
2-[4-(cyclohexylmethyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 8804725
2-[4-(dimethylsulfamoyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 34781907
N-(4-acetylphenyl)-2-[4-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]acetamide;oxalic acid
CID 71780538
2-[4-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 29164788

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide;oxalic acid?
The IUPAC name of 2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide;oxalic acid (CID 71780553) is 2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide;oxalic acid.
What is the SMILES notation for 2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide;oxalic acid?
The canonical SMILES for 2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide;oxalic acid is CC(C)(C)c1csc(CN2CCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)n1.O=C(O)C(=O)O.
What is the InChIKey of 2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide;oxalic acid?
The InChIKey is WEITXXCCXACZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N4O2S.C2H2O4/c1-20(2,3)17-14-31-19(26-17)13-28-10-8-27(9-11-28)12-18(29)25-15-4-6-16(7-5-15)30-21(22,23)24;3-1(4)2(5)6/h4-7,14H,8-13H2,1-3H3,(H,25,29);(H,3,4)(H,5,6).
What are the key properties of 2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide;oxalic acid?
2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide;oxalic acid has a molecular weight of 546.57 g/mol, XLogP of 3.25, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide;oxalic acid is sourced from PubChem (CID 71780553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).