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

C23H22F3N3O4S — CID 165390335

IUPACethyl 2-[4-[[2-(trifluoromethoxy)benzoyl]amino]piperidin-1-yl]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(N3CCC(NC(=O)c4ccccc4OC(F)(F)F)CC3)sc2c1
InChIInChI=1S/C23H22F3N3O4S/c1-2-32-21(31)14-7-8-17-19(13-14)34-22(28-17)29-11-9-15(10-12-29)27-20(30)16-5-3-4-6-18(16)33-23(24,25)26/h3-8,13,15H,2,9-12H2,1H3,(H,27,30)
InChIKeyZPHSJJFMSVPAJU-UHFFFAOYSA-N
MW493.51 g/mol
LogP4.77
Rot. Bonds6

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

ethyl 2-[4-[[2-(trifluoromethoxy)benzoyl]amino]piperidin-1-yl]-1,3-benzothiazole-6-carboxylate (PubChem CID 165390335) has the molecular formula C23H22F3N3O4S and a molecular weight of 493.51 g/mol. Its IUPAC name is ethyl 2-[4-[[2-(trifluoromethoxy)benzoyl]amino]piperidin-1-yl]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-[[2-(trifluoromethoxy)benzoyl]amino]piperidin-1-yl]-1,3-benzothiazole-6-carboxylate
PubChem CID165390335
Molecular FormulaC23H22F3N3O4S
Molecular Weight493.51 g/mol
Exact Mass493.13
IUPAC Nameethyl 2-[4-[[2-(trifluoromethoxy)benzoyl]amino]piperidin-1-yl]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(N3CCC(NC(=O)c4ccccc4OC(F)(F)F)CC3)sc2c1
InChIInChI=1S/C23H22F3N3O4S/c1-2-32-21(31)14-7-8-17-19(13-14)34-22(28-17)29-11-9-15(10-12-29)27-20(30)16-5-3-4-6-18(16)33-23(24,25)26/h3-8,13,15H,2,9-12H2,1H3,(H,27,30)
InChIKeyZPHSJJFMSVPAJU-UHFFFAOYSA-N
XLogP4.77
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.51
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(1S,2S)-2-[(6-Fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2,6-dimethoxy-N-methylbenzamide
CID 122438852
N-[(1S,2S)-2-[(6-Fluoro-1,3-benzothiazol-2-yl)(methyl)amino]cyclopentyl]-2,6-dimethoxybenzamide
CID 122438920
N-(6-methoxy-1,3-benzothiazol-2-yl)-4-morpholin-4-ylbenzamide
CID 146405955
US11447480, Example 75
CID 148146186
US11447480, Example 76
CID 148471057
US11447480, Example 56
CID 149141449
US11447480, Example 85
CID 149348759
US11447480, Example 77
CID 151963491
N-(1,3-benzothiazol-2-yl)-2-methoxy-N-[2-(1-methyl-2-pyrrolidinyl)ethyl]benzamide
CID 3229425
[4-(3-Methoxyphenyl)-1-piperazinyl]-[2-(1-piperidinyl)-1,3-benzothiazol-6-yl]methanone
CID 5308427
N-(3-(dimethylamino)propyl)-N-(6-methylbenzo[d]thiazol-2-yl)-2-oxo-2H-chromene-3-carboxamide hydrochloride
CID 12006025
N-[(2-ethoxyphenyl)methyl]-2-(4-methylpiperidin-1-yl)-1,3-benzothiazole-6-carboxamide
CID 16011389

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[2-(trifluoromethoxy)benzoyl]amino]piperidin-1-yl]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-[4-[[2-(trifluoromethoxy)benzoyl]amino]piperidin-1-yl]-1,3-benzothiazole-6-carboxylate (CID 165390335) is ethyl 2-[4-[[2-(trifluoromethoxy)benzoyl]amino]piperidin-1-yl]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-[4-[[2-(trifluoromethoxy)benzoyl]amino]piperidin-1-yl]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-[4-[[2-(trifluoromethoxy)benzoyl]amino]piperidin-1-yl]-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2nc(N3CCC(NC(=O)c4ccccc4OC(F)(F)F)CC3)sc2c1.
What is the InChIKey of ethyl 2-[4-[[2-(trifluoromethoxy)benzoyl]amino]piperidin-1-yl]-1,3-benzothiazole-6-carboxylate?
The InChIKey is ZPHSJJFMSVPAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O4S/c1-2-32-21(31)14-7-8-17-19(13-14)34-22(28-17)29-11-9-15(10-12-29)27-20(30)16-5-3-4-6-18(16)33-23(24,25)26/h3-8,13,15H,2,9-12H2,1H3,(H,27,30).
What are the key properties of ethyl 2-[4-[[2-(trifluoromethoxy)benzoyl]amino]piperidin-1-yl]-1,3-benzothiazole-6-carboxylate?
ethyl 2-[4-[[2-(trifluoromethoxy)benzoyl]amino]piperidin-1-yl]-1,3-benzothiazole-6-carboxylate has a molecular weight of 493.51 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[2-(trifluoromethoxy)benzoyl]amino]piperidin-1-yl]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 165390335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).