1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-thiophen-2-ylethanone

C17H20N2O2S — CID 976020

IUPAC1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-thiophen-2-ylethanone
SMILESCOc1ccc(N2CCN(C(=O)Cc3cccs3)CC2)cc1
InChIInChI=1S/C17H20N2O2S/c1-21-15-6-4-14(5-7-15)18-8-10-19(11-9-18)17(20)13-16-3-2-12-22-16/h2-7,12H,8-11,13H2,1H3
InChIKeyGDBYVDVMWKTPKO-UHFFFAOYSA-N
MW316.43 g/mol
LogP2.65
Rot. Bonds4

About 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-thiophen-2-ylethanone

1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-thiophen-2-ylethanone (PubChem CID 976020) has the molecular formula C17H20N2O2S and a molecular weight of 316.43 g/mol. Its IUPAC name is 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-thiophen-2-ylethanone
PubChem CID976020
Molecular FormulaC17H20N2O2S
Molecular Weight316.43 g/mol
Exact Mass316.12
IUPAC Name1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-thiophen-2-ylethanone
SMILESCOc1ccc(N2CCN(C(=O)Cc3cccs3)CC2)cc1
InChIInChI=1S/C17H20N2O2S/c1-21-15-6-4-14(5-7-15)18-8-10-19(11-9-18)17(20)13-16-3-2-12-22-16/h2-7,12H,8-11,13H2,1H3
InChIKeyGDBYVDVMWKTPKO-UHFFFAOYSA-N
XLogP2.65
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-thiophen-2-ylethanone?
The IUPAC name of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-thiophen-2-ylethanone (CID 976020) is 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-thiophen-2-ylethanone?
The canonical SMILES for 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-thiophen-2-ylethanone is COc1ccc(N2CCN(C(=O)Cc3cccs3)CC2)cc1.
What is the InChIKey of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-thiophen-2-ylethanone?
The InChIKey is GDBYVDVMWKTPKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2S/c1-21-15-6-4-14(5-7-15)18-8-10-19(11-9-18)17(20)13-16-3-2-12-22-16/h2-7,12H,8-11,13H2,1H3.
What are the key properties of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-thiophen-2-ylethanone?
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-thiophen-2-ylethanone has a molecular weight of 316.43 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 976020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).