oxalic acid;thiophen-2-yl-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone

C21H26N2O8S — CID 17366168

IUPACoxalic acid;thiophen-2-yl-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
SMILESCOc1ccc(CN2CCN(C(=O)c3cccs3)CC2)c(OC)c1OC.O=C(O)C(=O)O
InChIInChI=1S/C19H24N2O4S.C2H2O4/c1-23-15-7-6-14(17(24-2)18(15)25-3)13-20-8-10-21(11-9-20)19(22)16-5-4-12-26-16;3-1(4)2(5)6/h4-7,12H,8-11,13H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyLPFPRRQDOZNCOA-UHFFFAOYSA-N
MW466.51 g/mol
LogP1.89
Rot. Bonds6

About oxalic acid;thiophen-2-yl-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone

oxalic acid;thiophen-2-yl-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone (PubChem CID 17366168) has the molecular formula C21H26N2O8S and a molecular weight of 466.51 g/mol. Its IUPAC name is oxalic acid;thiophen-2-yl-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Nameoxalic acid;thiophen-2-yl-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
PubChem CID17366168
Molecular FormulaC21H26N2O8S
Molecular Weight466.51 g/mol
Exact Mass466.14
IUPAC Nameoxalic acid;thiophen-2-yl-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
SMILESCOc1ccc(CN2CCN(C(=O)c3cccs3)CC2)c(OC)c1OC.O=C(O)C(=O)O
InChIInChI=1S/C19H24N2O4S.C2H2O4/c1-23-15-7-6-14(17(24-2)18(15)25-3)13-20-8-10-21(11-9-20)19(22)16-5-4-12-26-16;3-1(4)2(5)6/h4-7,12H,8-11,13H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyLPFPRRQDOZNCOA-UHFFFAOYSA-N
XLogP1.89
TPSA125.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.51
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

thiophen-2-yl-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid
CID 154886124
phenyl-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1148101
oxalic acid;(4-phenylphenyl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 17366111
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone;oxalic acid
CID 2926890
(2-fluorophenyl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1122393
(4-fluorophenyl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1131721
(4-methyl-2-phenyl-1,3-thiazol-5-yl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 46637456
1-cyclopentyl-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine;oxalic acid
CID 17366796
(5,6,7-trimethoxynaphthalen-2-yl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110182317
(2-methylfuran-3-yl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 46655883
(3,4-difluorophenyl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 9069694
oxalic acid;1-[(2,3,4-trimethoxyphenyl)methyl]piperidine-4-carboxamide
CID 163326830

Frequently Asked Questions

What is the IUPAC name of oxalic acid;thiophen-2-yl-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of oxalic acid;thiophen-2-yl-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone (CID 17366168) is oxalic acid;thiophen-2-yl-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for oxalic acid;thiophen-2-yl-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for oxalic acid;thiophen-2-yl-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone is COc1ccc(CN2CCN(C(=O)c3cccs3)CC2)c(OC)c1OC.O=C(O)C(=O)O.
What is the InChIKey of oxalic acid;thiophen-2-yl-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is LPFPRRQDOZNCOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O4S.C2H2O4/c1-23-15-7-6-14(17(24-2)18(15)25-3)13-20-8-10-21(11-9-20)19(22)16-5-4-12-26-16;3-1(4)2(5)6/h4-7,12H,8-11,13H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;thiophen-2-yl-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone?
oxalic acid;thiophen-2-yl-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 466.51 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;thiophen-2-yl-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 17366168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).