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

C16H20F3N3O2S — CID 86868063

IUPAC1-[4-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
SMILESO=C(CC(F)(F)F)N1CCN(CC(=O)N2CCc3sccc3C2)CC1
InChIInChI=1S/C16H20F3N3O2S/c17-16(18,19)9-14(23)21-6-4-20(5-7-21)11-15(24)22-3-1-13-12(10-22)2-8-25-13/h2,8H,1,3-7,9-11H2
InChIKeyXQMXTQVTAQMSSI-UHFFFAOYSA-N
MW375.42 g/mol
LogP1.73
Rot. Bonds3

About 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

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 (PubChem CID 86868063) has the molecular formula C16H20F3N3O2S and a molecular weight of 375.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[4-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
PubChem CID86868063
Molecular FormulaC16H20F3N3O2S
Molecular Weight375.42 g/mol
Exact Mass375.12
IUPAC Name1-[4-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
SMILESO=C(CC(F)(F)F)N1CCN(CC(=O)N2CCc3sccc3C2)CC1
InChIInChI=1S/C16H20F3N3O2S/c17-16(18,19)9-14(23)21-6-4-20(5-7-21)11-15(24)22-3-1-13-12(10-22)2-8-25-13/h2,8H,1,3-7,9-11H2
InChIKeyXQMXTQVTAQMSSI-UHFFFAOYSA-N
XLogP1.73
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4-methylpiperazin-1-yl)ethanone
CID 25116648
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-piperazin-1-ylethanone
CID 16770326
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]-N-ethylpiperazine-1-carboxamide
CID 86915991
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 18142407
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
4-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]piperazin-2-one
CID 41304106
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4,4,4-trifluorobutylamino)ethanone
CID 115518288
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(3,5-dimethylpiperazin-1-yl)ethanone
CID 63872359
2-[4-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]piperazin-1-yl]-N-propylacetamide
CID 55874753
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[4-(methylaminomethyl)piperidin-1-yl]ethanone;hydrochloride
CID 119922344
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-hydroxy-3-phenylbutan-1-one
CID 110024514

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(CC(F)(F)F)N1CCN(CC(=O)N2CCc3sccc3C2)CC1.
What is the InChIKey of 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?
The InChIKey is XQMXTQVTAQMSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N3O2S/c17-16(18,19)9-14(23)21-6-4-20(5-7-21)11-15(24)22-3-1-13-12(10-22)2-8-25-13/h2,8H,1,3-7,9-11H2.
What are the key properties of 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?
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 has a molecular weight of 375.42 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 86868063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).