2-amino-1-(4-methylpiperazin-1-yl)-3-thiophen-2-ylpropan-1-one

C12H19N3OS — CID 69185144

IUPAC2-amino-1-(4-methylpiperazin-1-yl)-3-thiophen-2-ylpropan-1-one
SMILESCN1CCN(C(=O)C(N)Cc2cccs2)CC1
InChIInChI=1S/C12H19N3OS/c1-14-4-6-15(7-5-14)12(16)11(13)9-10-3-2-8-17-10/h2-3,8,11H,4-7,9,13H2,1H3
InChIKeyKWSSFUDZPYKXRB-UHFFFAOYSA-N
MW253.37 g/mol
LogP0.39
Rot. Bonds3

About 2-amino-1-(4-methylpiperazin-1-yl)-3-thiophen-2-ylpropan-1-one

2-amino-1-(4-methylpiperazin-1-yl)-3-thiophen-2-ylpropan-1-one (PubChem CID 69185144) has the molecular formula C12H19N3OS and a molecular weight of 253.37 g/mol. Its IUPAC name is 2-amino-1-(4-methylpiperazin-1-yl)-3-thiophen-2-ylpropan-1-one.

Molecular Properties

Compound Name2-amino-1-(4-methylpiperazin-1-yl)-3-thiophen-2-ylpropan-1-one
PubChem CID69185144
Molecular FormulaC12H19N3OS
Molecular Weight253.37 g/mol
Exact Mass253.12
IUPAC Name2-amino-1-(4-methylpiperazin-1-yl)-3-thiophen-2-ylpropan-1-one
SMILESCN1CCN(C(=O)C(N)Cc2cccs2)CC1
InChIInChI=1S/C12H19N3OS/c1-14-4-6-15(7-5-14)12(16)11(13)9-10-3-2-8-17-10/h2-3,8,11H,4-7,9,13H2,1H3
InChIKeyKWSSFUDZPYKXRB-UHFFFAOYSA-N
XLogP0.39
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-1-(4-methylpiperazin-1-yl)-3-phenylpropan-1-one
CID 2087046
2-amino-3-phenyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 119834080
(2S)-2-amino-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 93368060
methyl (2S)-2-amino-3-thiophen-2-ylpropanoate
CID 10899351
(2S)-2-amino-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 119834130
2-amino-N-methyl-3-thiophen-2-ylpropanamide
CID 18343482
(2S)-2-amino-3-methyl-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one
CID 61164699
(4-methylpiperazin-1-yl)-thiophen-2-ylmethanone;propane
CID 142296627
2-amino-2-phenyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 119834072
3-amino-2-methyl-3-phenyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 119834099
2-[4-[(2S)-2-amino-3-thiophen-2-ylpropanoyl]piperazin-1-yl]-N-propyl-1,3-benzothiazole-6-carboxamide
CID 53252429
2-amino-1-(4-propylpiperazin-1-yl)-2-thiophen-2-ylethanone
CID 115285943

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(4-methylpiperazin-1-yl)-3-thiophen-2-ylpropan-1-one?
The IUPAC name of 2-amino-1-(4-methylpiperazin-1-yl)-3-thiophen-2-ylpropan-1-one (CID 69185144) is 2-amino-1-(4-methylpiperazin-1-yl)-3-thiophen-2-ylpropan-1-one.
What is the SMILES notation for 2-amino-1-(4-methylpiperazin-1-yl)-3-thiophen-2-ylpropan-1-one?
The canonical SMILES for 2-amino-1-(4-methylpiperazin-1-yl)-3-thiophen-2-ylpropan-1-one is CN1CCN(C(=O)C(N)Cc2cccs2)CC1.
What is the InChIKey of 2-amino-1-(4-methylpiperazin-1-yl)-3-thiophen-2-ylpropan-1-one?
The InChIKey is KWSSFUDZPYKXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3OS/c1-14-4-6-15(7-5-14)12(16)11(13)9-10-3-2-8-17-10/h2-3,8,11H,4-7,9,13H2,1H3.
What are the key properties of 2-amino-1-(4-methylpiperazin-1-yl)-3-thiophen-2-ylpropan-1-one?
2-amino-1-(4-methylpiperazin-1-yl)-3-thiophen-2-ylpropan-1-one has a molecular weight of 253.37 g/mol, XLogP of 0.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(4-methylpiperazin-1-yl)-3-thiophen-2-ylpropan-1-one is sourced from PubChem (CID 69185144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).