1-(4-acetylpiperazin-1-yl)-2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone

C21H24FN3O2S — CID 46168000

IUPAC1-(4-acetylpiperazin-1-yl)-2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)CN2CCc3sccc3C2c2cccc(F)c2)CC1
InChIInChI=1S/C21H24FN3O2S/c1-15(26)23-8-10-24(11-9-23)20(27)14-25-7-5-19-18(6-12-28-19)21(25)16-3-2-4-17(22)13-16/h2-4,6,12-13,21H,5,7-11,14H2,1H3
InChIKeyMNKIHAKLYQMBIU-UHFFFAOYSA-N
MW401.51 g/mol
LogP2.53
Rot. Bonds3

About 1-(4-acetylpiperazin-1-yl)-2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone

1-(4-acetylpiperazin-1-yl)-2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (PubChem CID 46168000) has the molecular formula C21H24FN3O2S and a molecular weight of 401.51 g/mol. Its IUPAC name is 1-(4-acetylpiperazin-1-yl)-2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-(4-acetylpiperazin-1-yl)-2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
PubChem CID46168000
Molecular FormulaC21H24FN3O2S
Molecular Weight401.51 g/mol
Exact Mass401.16
IUPAC Name1-(4-acetylpiperazin-1-yl)-2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)CN2CCc3sccc3C2c2cccc(F)c2)CC1
InChIInChI=1S/C21H24FN3O2S/c1-15(26)23-8-10-24(11-9-23)20(27)14-25-7-5-19-18(6-12-28-19)21(25)16-3-2-4-17(22)13-16/h2-4,6,12-13,21H,5,7-11,14H2,1H3
InChIKeyMNKIHAKLYQMBIU-UHFFFAOYSA-N
XLogP2.53
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylpiperazin-1-yl)-2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?
The IUPAC name of 1-(4-acetylpiperazin-1-yl)-2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (CID 46168000) is 1-(4-acetylpiperazin-1-yl)-2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-(4-acetylpiperazin-1-yl)-2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?
The canonical SMILES for 1-(4-acetylpiperazin-1-yl)-2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is CC(=O)N1CCN(C(=O)CN2CCc3sccc3C2c2cccc(F)c2)CC1.
What is the InChIKey of 1-(4-acetylpiperazin-1-yl)-2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?
The InChIKey is MNKIHAKLYQMBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O2S/c1-15(26)23-8-10-24(11-9-23)20(27)14-25-7-5-19-18(6-12-28-19)21(25)16-3-2-4-17(22)13-16/h2-4,6,12-13,21H,5,7-11,14H2,1H3.
What are the key properties of 1-(4-acetylpiperazin-1-yl)-2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?
1-(4-acetylpiperazin-1-yl)-2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone has a molecular weight of 401.51 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylpiperazin-1-yl)-2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 46168000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).