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

C21H25N3O2S — CID 46074714

IUPAC1-(4-acetylpiperazin-1-yl)-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
SMILESCC(=O)N1CCN(C(=O)CN2CCc3sccc3C2c2ccccc2)CC1
InChIInChI=1S/C21H25N3O2S/c1-16(25)22-10-12-23(13-11-22)20(26)15-24-9-7-19-18(8-14-27-19)21(24)17-5-3-2-4-6-17/h2-6,8,14,21H,7,9-13,15H2,1H3
InChIKeyNFXDPHIYOXFNPQ-UHFFFAOYSA-N
MW383.52 g/mol
LogP2.39
Rot. Bonds3

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

1-(4-acetylpiperazin-1-yl)-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone (PubChem CID 46074714) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is 1-(4-acetylpiperazin-1-yl)-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone.

Molecular Properties

Compound Name1-(4-acetylpiperazin-1-yl)-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
PubChem CID46074714
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC Name1-(4-acetylpiperazin-1-yl)-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
SMILESCC(=O)N1CCN(C(=O)CN2CCc3sccc3C2c2ccccc2)CC1
InChIInChI=1S/C21H25N3O2S/c1-16(25)22-10-12-23(13-11-22)20(26)15-24-9-7-19-18(8-14-27-19)21(24)17-5-3-2-4-6-17/h2-6,8,14,21H,7,9-13,15H2,1H3
InChIKeyNFXDPHIYOXFNPQ-UHFFFAOYSA-N
XLogP2.39
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 52.39
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-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone?
The IUPAC name of 1-(4-acetylpiperazin-1-yl)-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone (CID 46074714) is 1-(4-acetylpiperazin-1-yl)-2-(4-phenyl-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-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone?
The canonical SMILES for 1-(4-acetylpiperazin-1-yl)-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone is CC(=O)N1CCN(C(=O)CN2CCc3sccc3C2c2ccccc2)CC1.
What is the InChIKey of 1-(4-acetylpiperazin-1-yl)-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone?
The InChIKey is NFXDPHIYOXFNPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S/c1-16(25)22-10-12-23(13-11-22)20(26)15-24-9-7-19-18(8-14-27-19)21(24)17-5-3-2-4-6-17/h2-6,8,14,21H,7,9-13,15H2,1H3.
What are the key properties of 1-(4-acetylpiperazin-1-yl)-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone?
1-(4-acetylpiperazin-1-yl)-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone has a molecular weight of 383.52 g/mol, XLogP of 2.39, 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-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone is sourced from PubChem (CID 46074714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).