2-[4-[2,4-bis(trifluoromethyl)phenyl]piperazin-1-yl]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone

C21H21F6N3OS — CID 25113918

IUPAC2-[4-[2,4-bis(trifluoromethyl)phenyl]piperazin-1-yl]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
SMILESO=C(CN1CCN(c2ccc(C(F)(F)F)cc2C(F)(F)F)CC1)N1CCc2sccc2C1
InChIInChI=1S/C21H21F6N3OS/c22-20(23,24)15-1-2-17(16(11-15)21(25,26)27)29-8-6-28(7-9-29)13-19(31)30-5-3-18-14(12-30)4-10-32-18/h1-2,4,10-11H,3,5-9,12-13H2
InChIKeyXOZWICLLWATYPC-UHFFFAOYSA-N
MW477.47 g/mol
LogP4.49
Rot. Bonds3

About 2-[4-[2,4-bis(trifluoromethyl)phenyl]piperazin-1-yl]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone

2-[4-[2,4-bis(trifluoromethyl)phenyl]piperazin-1-yl]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone (PubChem CID 25113918) has the molecular formula C21H21F6N3OS and a molecular weight of 477.47 g/mol. Its IUPAC name is 2-[4-[2,4-bis(trifluoromethyl)phenyl]piperazin-1-yl]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone.

Molecular Properties

Compound Name2-[4-[2,4-bis(trifluoromethyl)phenyl]piperazin-1-yl]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
PubChem CID25113918
Molecular FormulaC21H21F6N3OS
Molecular Weight477.47 g/mol
Exact Mass477.13
IUPAC Name2-[4-[2,4-bis(trifluoromethyl)phenyl]piperazin-1-yl]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
SMILESO=C(CN1CCN(c2ccc(C(F)(F)F)cc2C(F)(F)F)CC1)N1CCc2sccc2C1
InChIInChI=1S/C21H21F6N3OS/c22-20(23,24)15-1-2-17(16(11-15)21(25,26)27)29-8-6-28(7-9-29)13-19(31)30-5-3-18-14(12-30)4-10-32-18/h1-2,4,10-11H,3,5-9,12-13H2
InChIKeyXOZWICLLWATYPC-UHFFFAOYSA-N
XLogP4.49
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.47
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[4-[2,4-bis(trifluoromethyl)phenyl]piperazin-1-yl]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone 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-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 18142407
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4-methylpiperazin-1-yl)ethanone
CID 25116648
1-[4-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
CID 86868063
4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxo-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]butanamide
CID 52694766
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-piperazin-1-ylethanone
CID 16770326
4-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-N-ethylpiperazine-1-carboxamide
CID 86915991
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(3,5-dimethylpiperazin-1-yl)ethanone
CID 63872359
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]butane-1,4-dione
CID 55870828
4-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]piperazin-2-one
CID 41304106
2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-5-(trifluoromethyl)aniline
CID 16774509
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[4-(methylaminomethyl)piperidin-1-yl]ethanone;hydrochloride
CID 119922344
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-N-phenylpiperidine-4-carboxamide
CID 18142476

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2,4-bis(trifluoromethyl)phenyl]piperazin-1-yl]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone?
The IUPAC name of 2-[4-[2,4-bis(trifluoromethyl)phenyl]piperazin-1-yl]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone (CID 25113918) is 2-[4-[2,4-bis(trifluoromethyl)phenyl]piperazin-1-yl]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone.
What is the SMILES notation for 2-[4-[2,4-bis(trifluoromethyl)phenyl]piperazin-1-yl]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone?
The canonical SMILES for 2-[4-[2,4-bis(trifluoromethyl)phenyl]piperazin-1-yl]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone is O=C(CN1CCN(c2ccc(C(F)(F)F)cc2C(F)(F)F)CC1)N1CCc2sccc2C1.
What is the InChIKey of 2-[4-[2,4-bis(trifluoromethyl)phenyl]piperazin-1-yl]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone?
The InChIKey is XOZWICLLWATYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F6N3OS/c22-20(23,24)15-1-2-17(16(11-15)21(25,26)27)29-8-6-28(7-9-29)13-19(31)30-5-3-18-14(12-30)4-10-32-18/h1-2,4,10-11H,3,5-9,12-13H2.
What are the key properties of 2-[4-[2,4-bis(trifluoromethyl)phenyl]piperazin-1-yl]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone?
2-[4-[2,4-bis(trifluoromethyl)phenyl]piperazin-1-yl]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone has a molecular weight of 477.47 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2,4-bis(trifluoromethyl)phenyl]piperazin-1-yl]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone is sourced from PubChem (CID 25113918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).