1-(4-acetylpiperazin-1-yl)-2-(1-benzothiophen-5-ylamino)ethanone

C16H19N3O2S — CID 56810624

IUPAC1-(4-acetylpiperazin-1-yl)-2-(1-benzothiophen-5-ylamino)ethanone
SMILESCC(=O)N1CCN(C(=O)CNc2ccc3sccc3c2)CC1
InChIInChI=1S/C16H19N3O2S/c1-12(20)18-5-7-19(8-6-18)16(21)11-17-14-2-3-15-13(10-14)4-9-22-15/h2-4,9-10,17H,5-8,11H2,1H3
InChIKeyPDXPJGKVUZCMCZ-UHFFFAOYSA-N
MW317.41 g/mol
LogP2.00
Rot. Bonds3

About 1-(4-acetylpiperazin-1-yl)-2-(1-benzothiophen-5-ylamino)ethanone

1-(4-acetylpiperazin-1-yl)-2-(1-benzothiophen-5-ylamino)ethanone (PubChem CID 56810624) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is 1-(4-acetylpiperazin-1-yl)-2-(1-benzothiophen-5-ylamino)ethanone.

Molecular Properties

Compound Name1-(4-acetylpiperazin-1-yl)-2-(1-benzothiophen-5-ylamino)ethanone
PubChem CID56810624
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC Name1-(4-acetylpiperazin-1-yl)-2-(1-benzothiophen-5-ylamino)ethanone
SMILESCC(=O)N1CCN(C(=O)CNc2ccc3sccc3c2)CC1
InChIInChI=1S/C16H19N3O2S/c1-12(20)18-5-7-19(8-6-18)16(21)11-17-14-2-3-15-13(10-14)4-9-22-15/h2-4,9-10,17H,5-8,11H2,1H3
InChIKeyPDXPJGKVUZCMCZ-UHFFFAOYSA-N
XLogP2.00
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylpiperazin-1-yl)-2-(1-benzothiophen-5-ylamino)ethanone?
The IUPAC name of 1-(4-acetylpiperazin-1-yl)-2-(1-benzothiophen-5-ylamino)ethanone (CID 56810624) is 1-(4-acetylpiperazin-1-yl)-2-(1-benzothiophen-5-ylamino)ethanone.
What is the SMILES notation for 1-(4-acetylpiperazin-1-yl)-2-(1-benzothiophen-5-ylamino)ethanone?
The canonical SMILES for 1-(4-acetylpiperazin-1-yl)-2-(1-benzothiophen-5-ylamino)ethanone is CC(=O)N1CCN(C(=O)CNc2ccc3sccc3c2)CC1.
What is the InChIKey of 1-(4-acetylpiperazin-1-yl)-2-(1-benzothiophen-5-ylamino)ethanone?
The InChIKey is PDXPJGKVUZCMCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S/c1-12(20)18-5-7-19(8-6-18)16(21)11-17-14-2-3-15-13(10-14)4-9-22-15/h2-4,9-10,17H,5-8,11H2,1H3.
What are the key properties of 1-(4-acetylpiperazin-1-yl)-2-(1-benzothiophen-5-ylamino)ethanone?
1-(4-acetylpiperazin-1-yl)-2-(1-benzothiophen-5-ylamino)ethanone has a molecular weight of 317.41 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylpiperazin-1-yl)-2-(1-benzothiophen-5-ylamino)ethanone is sourced from PubChem (CID 56810624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).