ethyl 2-[4-[[2-(trifluoromethyl)benzoyl]amino]piperazin-1-yl]-1,3-benzothiazole-6-carboxylate

C22H21F3N4O3S — CID 165390330

IUPACethyl 2-[4-[[2-(trifluoromethyl)benzoyl]amino]piperazin-1-yl]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(N3CCN(NC(=O)c4ccccc4C(F)(F)F)CC3)sc2c1
InChIInChI=1S/C22H21F3N4O3S/c1-2-32-20(31)14-7-8-17-18(13-14)33-21(26-17)28-9-11-29(12-10-28)27-19(30)15-5-3-4-6-16(15)22(23,24)25/h3-8,13H,2,9-12H2,1H3,(H,27,30)
InChIKeyTVSCNOFYUPZREI-UHFFFAOYSA-N
MW478.50 g/mol
LogP3.96
Rot. Bonds5

About ethyl 2-[4-[[2-(trifluoromethyl)benzoyl]amino]piperazin-1-yl]-1,3-benzothiazole-6-carboxylate

ethyl 2-[4-[[2-(trifluoromethyl)benzoyl]amino]piperazin-1-yl]-1,3-benzothiazole-6-carboxylate (PubChem CID 165390330) has the molecular formula C22H21F3N4O3S and a molecular weight of 478.50 g/mol. Its IUPAC name is ethyl 2-[4-[[2-(trifluoromethyl)benzoyl]amino]piperazin-1-yl]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-[[2-(trifluoromethyl)benzoyl]amino]piperazin-1-yl]-1,3-benzothiazole-6-carboxylate
PubChem CID165390330
Molecular FormulaC22H21F3N4O3S
Molecular Weight478.50 g/mol
Exact Mass478.13
IUPAC Nameethyl 2-[4-[[2-(trifluoromethyl)benzoyl]amino]piperazin-1-yl]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(N3CCN(NC(=O)c4ccccc4C(F)(F)F)CC3)sc2c1
InChIInChI=1S/C22H21F3N4O3S/c1-2-32-20(31)14-7-8-17-18(13-14)33-21(26-17)28-9-11-29(12-10-28)27-19(30)15-5-3-4-6-16(15)22(23,24)25/h3-8,13H,2,9-12H2,1H3,(H,27,30)
InChIKeyTVSCNOFYUPZREI-UHFFFAOYSA-N
XLogP3.96
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.50
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[4-[[2-(trifluoromethyl)benzoyl]amino]piperazin-1-yl]-1,3-benzothiazole-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-(4,4-difluoropiperidin-1-yl)-1,3-benzothiazole-6-carboxylate
CID 59625687
ethyl 2-[4-[(2,6-difluorobenzoyl)amino]piperidin-1-yl]-1,3-benzothiazole-6-carboxylate
CID 165390342
ethyl 2-[4-[(2,6-difluorophenyl)sulfonylamino]piperidin-1-yl]-1,3-benzothiazole-6-carboxylate
CID 156776619
ethyl 2-(3-piperidin-1-ylpyrrolidin-1-yl)-1,3-benzothiazole-6-carboxylate
CID 74927118
ethyl 3-chloro-4-[[2-(trifluoromethyl)benzoyl]amino]benzoate
CID 56630518
methyl 2-[(2-morpholin-4-yl-1,3-benzothiazole-6-carbonyl)amino]benzoate
CID 46261528
N-[2-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-(trifluoromethyl)benzamide
CID 44896169
ethyl 2-(2-chlorophenyl)-1,3-benzothiazole-6-carboxylate
CID 95930233
2-pyrrolidin-1-yl-1,3-benzothiazole-6-carboxylic acid
CID 53212651
ethyl 2-[(2-methylphenyl)methylamino]-1,3-benzothiazole-6-carboxylate
CID 110827349
ethyl 2-(phenoxycarbonylamino)-1,3-benzothiazole-6-carboxylate
CID 87933804
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2-(trifluoromethyl)benzoate
CID 90606809

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[2-(trifluoromethyl)benzoyl]amino]piperazin-1-yl]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-[4-[[2-(trifluoromethyl)benzoyl]amino]piperazin-1-yl]-1,3-benzothiazole-6-carboxylate (CID 165390330) is ethyl 2-[4-[[2-(trifluoromethyl)benzoyl]amino]piperazin-1-yl]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-[4-[[2-(trifluoromethyl)benzoyl]amino]piperazin-1-yl]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-[4-[[2-(trifluoromethyl)benzoyl]amino]piperazin-1-yl]-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2nc(N3CCN(NC(=O)c4ccccc4C(F)(F)F)CC3)sc2c1.
What is the InChIKey of ethyl 2-[4-[[2-(trifluoromethyl)benzoyl]amino]piperazin-1-yl]-1,3-benzothiazole-6-carboxylate?
The InChIKey is TVSCNOFYUPZREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O3S/c1-2-32-20(31)14-7-8-17-18(13-14)33-21(26-17)28-9-11-29(12-10-28)27-19(30)15-5-3-4-6-16(15)22(23,24)25/h3-8,13H,2,9-12H2,1H3,(H,27,30).
What are the key properties of ethyl 2-[4-[[2-(trifluoromethyl)benzoyl]amino]piperazin-1-yl]-1,3-benzothiazole-6-carboxylate?
ethyl 2-[4-[[2-(trifluoromethyl)benzoyl]amino]piperazin-1-yl]-1,3-benzothiazole-6-carboxylate has a molecular weight of 478.50 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[2-(trifluoromethyl)benzoyl]amino]piperazin-1-yl]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 165390330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).