ethyl 2-[4-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)piperazin-1-yl]propanoate

C13H25N3O2S — CID 63342443

IUPACethyl 2-[4-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)piperazin-1-yl]propanoate
SMILESCCOC(=O)C(C)N1CCN(C(C)(C)C(N)=S)CC1
InChIInChI=1S/C13H25N3O2S/c1-5-18-11(17)10(2)15-6-8-16(9-7-15)13(3,4)12(14)19/h10H,5-9H2,1-4H3,(H2,14,19)
InChIKeyHTJSOZOUJIJPGY-UHFFFAOYSA-N
MW287.43 g/mol
LogP0.62
Rot. Bonds5

About ethyl 2-[4-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)piperazin-1-yl]propanoate

ethyl 2-[4-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)piperazin-1-yl]propanoate (PubChem CID 63342443) has the molecular formula C13H25N3O2S and a molecular weight of 287.43 g/mol. Its IUPAC name is ethyl 2-[4-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)piperazin-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-[4-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)piperazin-1-yl]propanoate
PubChem CID63342443
Molecular FormulaC13H25N3O2S
Molecular Weight287.43 g/mol
Exact Mass287.17
IUPAC Nameethyl 2-[4-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)piperazin-1-yl]propanoate
SMILESCCOC(=O)C(C)N1CCN(C(C)(C)C(N)=S)CC1
InChIInChI=1S/C13H25N3O2S/c1-5-18-11(17)10(2)15-6-8-16(9-7-15)13(3,4)12(14)19/h10H,5-9H2,1-4H3,(H2,14,19)
InChIKeyHTJSOZOUJIJPGY-UHFFFAOYSA-N
XLogP0.62
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[4-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)piperazin-1-yl]propanoate
CID 63342230
2-[4-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)piperazin-1-yl]propanoic acid
CID 63342231
ethyl 2-piperidin-1-ylpropanoate;methanamine
CID 143433031
ethyl 2-[4-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)piperazin-1-yl]sulfonylacetate
CID 63341432
2-[4-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)piperazin-1-yl]acetamide
CID 63342621
ethyl 2-(4-cyclopentylpiperazin-1-yl)propanoate
CID 55063212
2-methyl-2-(4-pentanoylpiperazin-1-yl)propanethioamide
CID 63343731
2-methyl-2-[4-(4-methylpentanoyl)piperazin-1-yl]propanethioamide
CID 63343518
ethyl 2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]propanoate;hydrobromide
CID 160558993
methyl 2-[4-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)piperazin-1-yl]acetate
CID 55201221
ethyl 2-(3-aminoazetidin-1-yl)propanoate
CID 65249905
ethyl 4-[(2R)-1-methoxy-1-oxopropan-2-yl]piperazine-1-carboxylate
CID 40525482

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)piperazin-1-yl]propanoate?
The IUPAC name of ethyl 2-[4-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)piperazin-1-yl]propanoate (CID 63342443) is ethyl 2-[4-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)piperazin-1-yl]propanoate.
What is the SMILES notation for ethyl 2-[4-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)piperazin-1-yl]propanoate?
The canonical SMILES for ethyl 2-[4-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)piperazin-1-yl]propanoate is CCOC(=O)C(C)N1CCN(C(C)(C)C(N)=S)CC1.
What is the InChIKey of ethyl 2-[4-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)piperazin-1-yl]propanoate?
The InChIKey is HTJSOZOUJIJPGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O2S/c1-5-18-11(17)10(2)15-6-8-16(9-7-15)13(3,4)12(14)19/h10H,5-9H2,1-4H3,(H2,14,19).
What are the key properties of ethyl 2-[4-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)piperazin-1-yl]propanoate?
ethyl 2-[4-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)piperazin-1-yl]propanoate has a molecular weight of 287.43 g/mol, XLogP of 0.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)piperazin-1-yl]propanoate is sourced from PubChem (CID 63342443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).