2-amino-1-(3,4-dimethylpiperazin-1-yl)-2-thiophen-2-ylethanone

C12H19N3OS — CID 113279250

IUPAC2-amino-1-(3,4-dimethylpiperazin-1-yl)-2-thiophen-2-ylethanone
SMILESCC1CN(C(=O)C(N)c2cccs2)CCN1C
InChIInChI=1S/C12H19N3OS/c1-9-8-15(6-5-14(9)2)12(16)11(13)10-4-3-7-17-10/h3-4,7,9,11H,5-6,8,13H2,1-2H3
InChIKeyYWQDQAITNVABGV-UHFFFAOYSA-N
MW253.37 g/mol
LogP0.91
Rot. Bonds2

About 2-amino-1-(3,4-dimethylpiperazin-1-yl)-2-thiophen-2-ylethanone

2-amino-1-(3,4-dimethylpiperazin-1-yl)-2-thiophen-2-ylethanone (PubChem CID 113279250) has the molecular formula C12H19N3OS and a molecular weight of 253.37 g/mol. Its IUPAC name is 2-amino-1-(3,4-dimethylpiperazin-1-yl)-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name2-amino-1-(3,4-dimethylpiperazin-1-yl)-2-thiophen-2-ylethanone
PubChem CID113279250
Molecular FormulaC12H19N3OS
Molecular Weight253.37 g/mol
Exact Mass253.12
IUPAC Name2-amino-1-(3,4-dimethylpiperazin-1-yl)-2-thiophen-2-ylethanone
SMILESCC1CN(C(=O)C(N)c2cccs2)CCN1C
InChIInChI=1S/C12H19N3OS/c1-9-8-15(6-5-14(9)2)12(16)11(13)10-4-3-7-17-10/h3-4,7,9,11H,5-6,8,13H2,1-2H3
InChIKeyYWQDQAITNVABGV-UHFFFAOYSA-N
XLogP0.91
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(3,4-dimethylpiperazin-1-yl)-2-thiophen-2-ylethanone?
The IUPAC name of 2-amino-1-(3,4-dimethylpiperazin-1-yl)-2-thiophen-2-ylethanone (CID 113279250) is 2-amino-1-(3,4-dimethylpiperazin-1-yl)-2-thiophen-2-ylethanone.
What is the SMILES notation for 2-amino-1-(3,4-dimethylpiperazin-1-yl)-2-thiophen-2-ylethanone?
The canonical SMILES for 2-amino-1-(3,4-dimethylpiperazin-1-yl)-2-thiophen-2-ylethanone is CC1CN(C(=O)C(N)c2cccs2)CCN1C.
What is the InChIKey of 2-amino-1-(3,4-dimethylpiperazin-1-yl)-2-thiophen-2-ylethanone?
The InChIKey is YWQDQAITNVABGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3OS/c1-9-8-15(6-5-14(9)2)12(16)11(13)10-4-3-7-17-10/h3-4,7,9,11H,5-6,8,13H2,1-2H3.
What are the key properties of 2-amino-1-(3,4-dimethylpiperazin-1-yl)-2-thiophen-2-ylethanone?
2-amino-1-(3,4-dimethylpiperazin-1-yl)-2-thiophen-2-ylethanone has a molecular weight of 253.37 g/mol, XLogP of 0.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(3,4-dimethylpiperazin-1-yl)-2-thiophen-2-ylethanone is sourced from PubChem (CID 113279250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).