ethyl 4-[2-(thiophen-2-ylmethylamino)acetyl]piperazine-1-carboxylate;oxalic acid

C16H23N3O7S — CID 11948915

IUPACethyl 4-[2-(thiophen-2-ylmethylamino)acetyl]piperazine-1-carboxylate;oxalic acid
SMILESCCOC(=O)N1CCN(C(=O)CNCc2cccs2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C14H21N3O3S.C2H2O4/c1-2-20-14(19)17-7-5-16(6-8-17)13(18)11-15-10-12-4-3-9-21-12;3-1(4)2(5)6/h3-4,9,15H,2,5-8,10-11H2,1H3;(H,3,4)(H,5,6)
InChIKeyYPHLJIRKPYNUGA-UHFFFAOYSA-N
MW401.44 g/mol
LogP0.29
Rot. Bonds5

About ethyl 4-[2-(thiophen-2-ylmethylamino)acetyl]piperazine-1-carboxylate;oxalic acid

ethyl 4-[2-(thiophen-2-ylmethylamino)acetyl]piperazine-1-carboxylate;oxalic acid (PubChem CID 11948915) has the molecular formula C16H23N3O7S and a molecular weight of 401.44 g/mol. Its IUPAC name is ethyl 4-[2-(thiophen-2-ylmethylamino)acetyl]piperazine-1-carboxylate;oxalic acid.

Molecular Properties

Compound Nameethyl 4-[2-(thiophen-2-ylmethylamino)acetyl]piperazine-1-carboxylate;oxalic acid
PubChem CID11948915
Molecular FormulaC16H23N3O7S
Molecular Weight401.44 g/mol
Exact Mass401.13
IUPAC Nameethyl 4-[2-(thiophen-2-ylmethylamino)acetyl]piperazine-1-carboxylate;oxalic acid
SMILESCCOC(=O)N1CCN(C(=O)CNCc2cccs2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C14H21N3O3S.C2H2O4/c1-2-20-14(19)17-7-5-16(6-8-17)13(18)11-15-10-12-4-3-9-21-12;3-1(4)2(5)6/h3-4,9,15H,2,5-8,10-11H2,1H3;(H,3,4)(H,5,6)
InChIKeyYPHLJIRKPYNUGA-UHFFFAOYSA-N
XLogP0.29
TPSA136.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(thiophen-2-ylmethylamino)acetyl]piperazine-1-carboxylate;oxalic acid?
The IUPAC name of ethyl 4-[2-(thiophen-2-ylmethylamino)acetyl]piperazine-1-carboxylate;oxalic acid (CID 11948915) is ethyl 4-[2-(thiophen-2-ylmethylamino)acetyl]piperazine-1-carboxylate;oxalic acid.
What is the SMILES notation for ethyl 4-[2-(thiophen-2-ylmethylamino)acetyl]piperazine-1-carboxylate;oxalic acid?
The canonical SMILES for ethyl 4-[2-(thiophen-2-ylmethylamino)acetyl]piperazine-1-carboxylate;oxalic acid is CCOC(=O)N1CCN(C(=O)CNCc2cccs2)CC1.O=C(O)C(=O)O.
What is the InChIKey of ethyl 4-[2-(thiophen-2-ylmethylamino)acetyl]piperazine-1-carboxylate;oxalic acid?
The InChIKey is YPHLJIRKPYNUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S.C2H2O4/c1-2-20-14(19)17-7-5-16(6-8-17)13(18)11-15-10-12-4-3-9-21-12;3-1(4)2(5)6/h3-4,9,15H,2,5-8,10-11H2,1H3;(H,3,4)(H,5,6).
What are the key properties of ethyl 4-[2-(thiophen-2-ylmethylamino)acetyl]piperazine-1-carboxylate;oxalic acid?
ethyl 4-[2-(thiophen-2-ylmethylamino)acetyl]piperazine-1-carboxylate;oxalic acid has a molecular weight of 401.44 g/mol, XLogP of 0.29, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(thiophen-2-ylmethylamino)acetyl]piperazine-1-carboxylate;oxalic acid is sourced from PubChem (CID 11948915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).