[4-(3,4-dimethylphenyl)piperazin-1-yl]-thiophen-2-ylmethanone

C17H20N2OS — CID 893048

IUPAC[4-(3,4-dimethylphenyl)piperazin-1-yl]-thiophen-2-ylmethanone
SMILESCc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1C
InChIInChI=1S/C17H20N2OS/c1-13-5-6-15(12-14(13)2)18-7-9-19(10-8-18)17(20)16-4-3-11-21-16/h3-6,11-12H,7-10H2,1-2H3
InChIKeyHBNJIDFOKDSQMM-UHFFFAOYSA-N
MW300.43 g/mol
LogP3.33
Rot. Bonds2

About [4-(3,4-dimethylphenyl)piperazin-1-yl]-thiophen-2-ylmethanone

[4-(3,4-dimethylphenyl)piperazin-1-yl]-thiophen-2-ylmethanone (PubChem CID 893048) has the molecular formula C17H20N2OS and a molecular weight of 300.43 g/mol. Its IUPAC name is [4-(3,4-dimethylphenyl)piperazin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[4-(3,4-dimethylphenyl)piperazin-1-yl]-thiophen-2-ylmethanone
PubChem CID893048
Molecular FormulaC17H20N2OS
Molecular Weight300.43 g/mol
Exact Mass300.13
IUPAC Name[4-(3,4-dimethylphenyl)piperazin-1-yl]-thiophen-2-ylmethanone
SMILESCc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1C
InChIInChI=1S/C17H20N2OS/c1-13-5-6-15(12-14(13)2)18-7-9-19(10-8-18)17(20)16-4-3-11-21-16/h3-6,11-12H,7-10H2,1-2H3
InChIKeyHBNJIDFOKDSQMM-UHFFFAOYSA-N
XLogP3.33
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(3,4-dimethylphenyl)piperazin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [4-(3,4-dimethylphenyl)piperazin-1-yl]-thiophen-2-ylmethanone (CID 893048) is [4-(3,4-dimethylphenyl)piperazin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [4-(3,4-dimethylphenyl)piperazin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [4-(3,4-dimethylphenyl)piperazin-1-yl]-thiophen-2-ylmethanone is Cc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1C.
What is the InChIKey of [4-(3,4-dimethylphenyl)piperazin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is HBNJIDFOKDSQMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2OS/c1-13-5-6-15(12-14(13)2)18-7-9-19(10-8-18)17(20)16-4-3-11-21-16/h3-6,11-12H,7-10H2,1-2H3.
What are the key properties of [4-(3,4-dimethylphenyl)piperazin-1-yl]-thiophen-2-ylmethanone?
[4-(3,4-dimethylphenyl)piperazin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 300.43 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,4-dimethylphenyl)piperazin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 893048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).