2,2,2-trifluoroethyl 2-[(2R,5S)-2-[2-[4-(dimethylamino)cyclohexyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetate

C25H32F3N3O3S — CID 169114766

IUPAC2,2,2-trifluoroethyl 2-[(2R,5S)-2-[2-[4-(dimethylamino)cyclohexyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetate
SMILESC[C@H]1CC[C@H](c2ccc3sc(C4CCC(N(C)C)CC4)nc3c2)N(C(=O)C(=O)OCC(F)(F)F)C1
InChIInChI=1S/C25H32F3N3O3S/c1-15-4-10-20(31(13-15)23(32)24(33)34-14-25(26,27)28)17-7-11-21-19(12-17)29-22(35-21)16-5-8-18(9-6-16)30(2)3/h7,11-12,15-16,18,20H,4-6,8-10,13-14H2,1-3H3/t15-,16?,18?,20+/m0/s1
InChIKeyQFEWXKPESLFAOU-XXCQWMQFSA-N
MW511.61 g/mol
LogP5.29
Rot. Bonds4

About 2,2,2-trifluoroethyl 2-[(2R,5S)-2-[2-[4-(dimethylamino)cyclohexyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetate

2,2,2-trifluoroethyl 2-[(2R,5S)-2-[2-[4-(dimethylamino)cyclohexyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetate (PubChem CID 169114766) has the molecular formula C25H32F3N3O3S and a molecular weight of 511.61 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-[(2R,5S)-2-[2-[4-(dimethylamino)cyclohexyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-[(2R,5S)-2-[2-[4-(dimethylamino)cyclohexyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetate
PubChem CID169114766
Molecular FormulaC25H32F3N3O3S
Molecular Weight511.61 g/mol
Exact Mass511.21
IUPAC Name2,2,2-trifluoroethyl 2-[(2R,5S)-2-[2-[4-(dimethylamino)cyclohexyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetate
SMILESC[C@H]1CC[C@H](c2ccc3sc(C4CCC(N(C)C)CC4)nc3c2)N(C(=O)C(=O)OCC(F)(F)F)C1
InChIInChI=1S/C25H32F3N3O3S/c1-15-4-10-20(31(13-15)23(32)24(33)34-14-25(26,27)28)17-7-11-21-19(12-17)29-22(35-21)16-5-8-18(9-6-16)30(2)3/h7,11-12,15-16,18,20H,4-6,8-10,13-14H2,1-3H3/t15-,16?,18?,20+/m0/s1
InChIKeyQFEWXKPESLFAOU-XXCQWMQFSA-N
XLogP5.29
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.61
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,2,2-trifluoroethyl 2-[(2R,5S)-2-[2-[4-(dimethylamino)cyclohexyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetate 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

1-[4-[5-(Trifluoromethyl)-1,3-benzothiazole-2-carbonyl]piperazin-1-yl]ethanone
CID 127045669
Morpholino-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanone
CID 127045667
(4-Methylpiperazin-1-yl)-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanone
CID 10019441
5-Trifluoromethyl-benzothiazole-2-carboxylic acid ethyl ester
CID 55189808
(4-Phenylpiperazin-1-yl)-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanone
CID 127045670
(4-Benzhydrylpiperazin-1-yl)-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanone
CID 127047540
N-(3-fluoro-4-morpholino-phenyl)-5-(trifluoromethyl)-1,3-benzothiazole-2-carboxamide
CID 145952809
N-(2-morpholinophenyl)-5-(trifluoromethyl)-1,3-benzothiazole-2-carboxamide
CID 145953304
N-(4-morpholinophenyl)-5-(trifluoromethyl)-1,3-benzothiazole-2-carboxamide
CID 145973825
N-benzyl-N-[2-methyl-1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propyl]acetamide
CID 101445305
[2-(4-Methylpiperidin-1-yl)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 2380071
2-(Benzothiazol-2-yloxy)-1-(2-trifluoromethyl-phenothiazin-10-yl)-ethanone
CID 1742457

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2-[(2R,5S)-2-[2-[4-(dimethylamino)cyclohexyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetate?
The IUPAC name of 2,2,2-trifluoroethyl 2-[(2R,5S)-2-[2-[4-(dimethylamino)cyclohexyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetate (CID 169114766) is 2,2,2-trifluoroethyl 2-[(2R,5S)-2-[2-[4-(dimethylamino)cyclohexyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-[(2R,5S)-2-[2-[4-(dimethylamino)cyclohexyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-[(2R,5S)-2-[2-[4-(dimethylamino)cyclohexyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetate is C[C@H]1CC[C@H](c2ccc3sc(C4CCC(N(C)C)CC4)nc3c2)N(C(=O)C(=O)OCC(F)(F)F)C1.
What is the InChIKey of 2,2,2-trifluoroethyl 2-[(2R,5S)-2-[2-[4-(dimethylamino)cyclohexyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetate?
The InChIKey is QFEWXKPESLFAOU-XXCQWMQFSA-N. The full InChI is InChI=1S/C25H32F3N3O3S/c1-15-4-10-20(31(13-15)23(32)24(33)34-14-25(26,27)28)17-7-11-21-19(12-17)29-22(35-21)16-5-8-18(9-6-16)30(2)3/h7,11-12,15-16,18,20H,4-6,8-10,13-14H2,1-3H3/t15-,16?,18?,20+/m0/s1.
What are the key properties of 2,2,2-trifluoroethyl 2-[(2R,5S)-2-[2-[4-(dimethylamino)cyclohexyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetate?
2,2,2-trifluoroethyl 2-[(2R,5S)-2-[2-[4-(dimethylamino)cyclohexyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetate has a molecular weight of 511.61 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2-[(2R,5S)-2-[2-[4-(dimethylamino)cyclohexyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetate is sourced from PubChem (CID 169114766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).