oxalic acid;[4-(3-phenylpropyl)piperazin-1-yl]-thiophen-2-ylmethanone

C20H24N2O5S — CID 11948879

IUPACoxalic acid;[4-(3-phenylpropyl)piperazin-1-yl]-thiophen-2-ylmethanone
SMILESO=C(O)C(=O)O.O=C(c1cccs1)N1CCN(CCCc2ccccc2)CC1
InChIInChI=1S/C18H22N2OS.C2H2O4/c21-18(17-9-5-15-22-17)20-13-11-19(12-14-20)10-4-8-16-6-2-1-3-7-16;3-1(4)2(5)6/h1-3,5-7,9,15H,4,8,10-14H2;(H,3,4)(H,5,6)
InChIKeyRQMOIKJABCUCGA-UHFFFAOYSA-N
MW404.49 g/mol
LogP2.29
Rot. Bonds5

About oxalic acid;[4-(3-phenylpropyl)piperazin-1-yl]-thiophen-2-ylmethanone

oxalic acid;[4-(3-phenylpropyl)piperazin-1-yl]-thiophen-2-ylmethanone (PubChem CID 11948879) has the molecular formula C20H24N2O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is oxalic acid;[4-(3-phenylpropyl)piperazin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Nameoxalic acid;[4-(3-phenylpropyl)piperazin-1-yl]-thiophen-2-ylmethanone
PubChem CID11948879
Molecular FormulaC20H24N2O5S
Molecular Weight404.49 g/mol
Exact Mass404.14
IUPAC Nameoxalic acid;[4-(3-phenylpropyl)piperazin-1-yl]-thiophen-2-ylmethanone
SMILESO=C(O)C(=O)O.O=C(c1cccs1)N1CCN(CCCc2ccccc2)CC1
InChIInChI=1S/C18H22N2OS.C2H2O4/c21-18(17-9-5-15-22-17)20-13-11-19(12-14-20)10-4-8-16-6-2-1-3-7-16;3-1(4)2(5)6/h1-3,5-7,9,15H,4,8,10-14H2;(H,3,4)(H,5,6)
InChIKeyRQMOIKJABCUCGA-UHFFFAOYSA-N
XLogP2.29
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 52.29
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 oxalic acid;[4-(3-phenylpropyl)piperazin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of oxalic acid;[4-(3-phenylpropyl)piperazin-1-yl]-thiophen-2-ylmethanone (CID 11948879) is oxalic acid;[4-(3-phenylpropyl)piperazin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for oxalic acid;[4-(3-phenylpropyl)piperazin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for oxalic acid;[4-(3-phenylpropyl)piperazin-1-yl]-thiophen-2-ylmethanone is O=C(O)C(=O)O.O=C(c1cccs1)N1CCN(CCCc2ccccc2)CC1.
What is the InChIKey of oxalic acid;[4-(3-phenylpropyl)piperazin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is RQMOIKJABCUCGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2OS.C2H2O4/c21-18(17-9-5-15-22-17)20-13-11-19(12-14-20)10-4-8-16-6-2-1-3-7-16;3-1(4)2(5)6/h1-3,5-7,9,15H,4,8,10-14H2;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;[4-(3-phenylpropyl)piperazin-1-yl]-thiophen-2-ylmethanone?
oxalic acid;[4-(3-phenylpropyl)piperazin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 404.49 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;[4-(3-phenylpropyl)piperazin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 11948879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).