[4-[(2-hydroxy-4-methoxyphenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone

C17H20N2O3S — CID 44533417

IUPAC[4-[(2-hydroxy-4-methoxyphenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone
SMILESCOc1ccc(CN2CCN(C(=O)c3cccs3)CC2)c(O)c1
InChIInChI=1S/C17H20N2O3S/c1-22-14-5-4-13(15(20)11-14)12-18-6-8-19(9-7-18)17(21)16-3-2-10-23-16/h2-5,10-11,20H,6-9,12H2,1H3
InChIKeyWQEGZCJZSIQASE-UHFFFAOYSA-N
MW332.43 g/mol
LogP2.42
Rot. Bonds4

About [4-[(2-hydroxy-4-methoxyphenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone

[4-[(2-hydroxy-4-methoxyphenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone (PubChem CID 44533417) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is [4-[(2-hydroxy-4-methoxyphenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[4-[(2-hydroxy-4-methoxyphenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone
PubChem CID44533417
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC Name[4-[(2-hydroxy-4-methoxyphenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone
SMILESCOc1ccc(CN2CCN(C(=O)c3cccs3)CC2)c(O)c1
InChIInChI=1S/C17H20N2O3S/c1-22-14-5-4-13(15(20)11-14)12-18-6-8-19(9-7-18)17(21)16-3-2-10-23-16/h2-5,10-11,20H,6-9,12H2,1H3
InChIKeyWQEGZCJZSIQASE-UHFFFAOYSA-N
XLogP2.42
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(2-hydroxy-4-methoxyphenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [4-[(2-hydroxy-4-methoxyphenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone (CID 44533417) is [4-[(2-hydroxy-4-methoxyphenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [4-[(2-hydroxy-4-methoxyphenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [4-[(2-hydroxy-4-methoxyphenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone is COc1ccc(CN2CCN(C(=O)c3cccs3)CC2)c(O)c1.
What is the InChIKey of [4-[(2-hydroxy-4-methoxyphenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is WQEGZCJZSIQASE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-22-14-5-4-13(15(20)11-14)12-18-6-8-19(9-7-18)17(21)16-3-2-10-23-16/h2-5,10-11,20H,6-9,12H2,1H3.
What are the key properties of [4-[(2-hydroxy-4-methoxyphenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone?
[4-[(2-hydroxy-4-methoxyphenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 332.43 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-hydroxy-4-methoxyphenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 44533417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).