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

C23H22F3N3O4S — CID 165390368

IUPACethyl 2-[4-[[3-(trifluoromethoxy)benzoyl]amino]piperidin-1-yl]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(N3CCC(NC(=O)c4cccc(OC(F)(F)F)c4)CC3)sc2c1
InChIInChI=1S/C23H22F3N3O4S/c1-2-32-21(31)15-6-7-18-19(13-15)34-22(28-18)29-10-8-16(9-11-29)27-20(30)14-4-3-5-17(12-14)33-23(24,25)26/h3-7,12-13,16H,2,8-11H2,1H3,(H,27,30)
InChIKeyUVMHFRPLTUANPF-UHFFFAOYSA-N
MW493.51 g/mol
LogP4.77
Rot. Bonds6

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

ethyl 2-[4-[[3-(trifluoromethoxy)benzoyl]amino]piperidin-1-yl]-1,3-benzothiazole-6-carboxylate (PubChem CID 165390368) has the molecular formula C23H22F3N3O4S and a molecular weight of 493.51 g/mol. Its IUPAC name is ethyl 2-[4-[[3-(trifluoromethoxy)benzoyl]amino]piperidin-1-yl]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-[[3-(trifluoromethoxy)benzoyl]amino]piperidin-1-yl]-1,3-benzothiazole-6-carboxylate
PubChem CID165390368
Molecular FormulaC23H22F3N3O4S
Molecular Weight493.51 g/mol
Exact Mass493.13
IUPAC Nameethyl 2-[4-[[3-(trifluoromethoxy)benzoyl]amino]piperidin-1-yl]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(N3CCC(NC(=O)c4cccc(OC(F)(F)F)c4)CC3)sc2c1
InChIInChI=1S/C23H22F3N3O4S/c1-2-32-21(31)15-6-7-18-19(13-15)34-22(28-18)29-10-8-16(9-11-29)27-20(30)14-4-3-5-17(12-14)33-23(24,25)26/h3-7,12-13,16H,2,8-11H2,1H3,(H,27,30)
InChIKeyUVMHFRPLTUANPF-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

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

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Related Compounds

2-(ethylcarbamoylamino)-N-[5-[(3-methoxybenzoyl)amino]-2-methylphenyl]-1,3-benzothiazole-6-carboxamide
CID 44454006
N-(6-trifluoromethylbenzothiazole-2-yl)-2-(3-methoxyphenyl)acetamide
CID 77106466
N-(6-methoxybenzo[d]thiazol-2-yl)-4-(piperidine-1-carbonyl)benzamide
CID 117941178
4-methoxy-N-[4-[[[6-(2-morpholin-4-ylethoxy)-1,3-benzothiazol-2-yl]amino]methyl]phenyl]benzamide
CID 137659452
N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-morpholin-4-ylbenzamide
CID 146405944
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
[4-(3-Methoxyphenyl)-1-piperazinyl]-[2-(1-piperidinyl)-1,3-benzothiazol-6-yl]methanone
CID 5308427

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[3-(trifluoromethoxy)benzoyl]amino]piperidin-1-yl]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-[4-[[3-(trifluoromethoxy)benzoyl]amino]piperidin-1-yl]-1,3-benzothiazole-6-carboxylate (CID 165390368) is ethyl 2-[4-[[3-(trifluoromethoxy)benzoyl]amino]piperidin-1-yl]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-[4-[[3-(trifluoromethoxy)benzoyl]amino]piperidin-1-yl]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-[4-[[3-(trifluoromethoxy)benzoyl]amino]piperidin-1-yl]-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2nc(N3CCC(NC(=O)c4cccc(OC(F)(F)F)c4)CC3)sc2c1.
What is the InChIKey of ethyl 2-[4-[[3-(trifluoromethoxy)benzoyl]amino]piperidin-1-yl]-1,3-benzothiazole-6-carboxylate?
The InChIKey is UVMHFRPLTUANPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O4S/c1-2-32-21(31)15-6-7-18-19(13-15)34-22(28-18)29-10-8-16(9-11-29)27-20(30)14-4-3-5-17(12-14)33-23(24,25)26/h3-7,12-13,16H,2,8-11H2,1H3,(H,27,30).
What are the key properties of ethyl 2-[4-[[3-(trifluoromethoxy)benzoyl]amino]piperidin-1-yl]-1,3-benzothiazole-6-carboxylate?
ethyl 2-[4-[[3-(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-[[3-(trifluoromethoxy)benzoyl]amino]piperidin-1-yl]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 165390368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).