[4-[(2-methylphenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone;oxalic acid

C19H22N2O5S — CID 2879927

IUPAC[4-[(2-methylphenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone;oxalic acid
SMILESCc1ccccc1CN1CCN(C(=O)c2cccs2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C17H20N2OS.C2H2O4/c1-14-5-2-3-6-15(14)13-18-8-10-19(11-9-18)17(20)16-7-4-12-21-16;3-1(4)2(5)6/h2-7,12H,8-11,13H2,1H3;(H,3,4)(H,5,6)
InChIKeyWKDSGYNIFHQTSQ-UHFFFAOYSA-N
MW390.46 g/mol
LogP2.17
Rot. Bonds3

About [4-[(2-methylphenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone;oxalic acid

[4-[(2-methylphenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone;oxalic acid (PubChem CID 2879927) has the molecular formula C19H22N2O5S and a molecular weight of 390.46 g/mol. Its IUPAC name is [4-[(2-methylphenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone;oxalic acid.

Molecular Properties

Compound Name[4-[(2-methylphenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone;oxalic acid
PubChem CID2879927
Molecular FormulaC19H22N2O5S
Molecular Weight390.46 g/mol
Exact Mass390.12
IUPAC Name[4-[(2-methylphenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone;oxalic acid
SMILESCc1ccccc1CN1CCN(C(=O)c2cccs2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C17H20N2OS.C2H2O4/c1-14-5-2-3-6-15(14)13-18-8-10-19(11-9-18)17(20)16-7-4-12-21-16;3-1(4)2(5)6/h2-7,12H,8-11,13H2,1H3;(H,3,4)(H,5,6)
InChIKeyWKDSGYNIFHQTSQ-UHFFFAOYSA-N
XLogP2.17
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 [4-[(2-methylphenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone;oxalic acid?
The IUPAC name of [4-[(2-methylphenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone;oxalic acid (CID 2879927) is [4-[(2-methylphenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone;oxalic acid.
What is the SMILES notation for [4-[(2-methylphenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone;oxalic acid?
The canonical SMILES for [4-[(2-methylphenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone;oxalic acid is Cc1ccccc1CN1CCN(C(=O)c2cccs2)CC1.O=C(O)C(=O)O.
What is the InChIKey of [4-[(2-methylphenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone;oxalic acid?
The InChIKey is WKDSGYNIFHQTSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2OS.C2H2O4/c1-14-5-2-3-6-15(14)13-18-8-10-19(11-9-18)17(20)16-7-4-12-21-16;3-1(4)2(5)6/h2-7,12H,8-11,13H2,1H3;(H,3,4)(H,5,6).
What are the key properties of [4-[(2-methylphenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone;oxalic acid?
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone;oxalic acid has a molecular weight of 390.46 g/mol, XLogP of 2.17, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-methylphenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone;oxalic acid is sourced from PubChem (CID 2879927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).