[4-[(6-ethoxy-3-pyridinyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone

C17H21N3O2S — CID 53185163

IUPAC[4-[(6-ethoxy-3-pyridinyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone
SMILESCCOc1ccc(CN2CCN(C(=O)c3cccs3)CC2)cn1
InChIInChI=1S/C17H21N3O2S/c1-2-22-16-6-5-14(12-18-16)13-19-7-9-20(10-8-19)17(21)15-4-3-11-23-15/h3-6,11-12H,2,7-10,13H2,1H3
InChIKeyKIXXVSWTXUYCNV-UHFFFAOYSA-N
MW331.44 g/mol
LogP2.50
Rot. Bonds5

About [4-[(6-ethoxy-3-pyridinyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone

[4-[(6-ethoxy-3-pyridinyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone (PubChem CID 53185163) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is [4-[(6-ethoxy-3-pyridinyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[4-[(6-ethoxy-3-pyridinyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone
PubChem CID53185163
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name[4-[(6-ethoxy-3-pyridinyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone
SMILESCCOc1ccc(CN2CCN(C(=O)c3cccs3)CC2)cn1
InChIInChI=1S/C17H21N3O2S/c1-2-22-16-6-5-14(12-18-16)13-19-7-9-20(10-8-19)17(21)15-4-3-11-23-15/h3-6,11-12H,2,7-10,13H2,1H3
InChIKeyKIXXVSWTXUYCNV-UHFFFAOYSA-N
XLogP2.50
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[(6-ethoxy-3-pyridinyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [4-[(6-ethoxy-3-pyridinyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone (CID 53185163) is [4-[(6-ethoxy-3-pyridinyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [4-[(6-ethoxy-3-pyridinyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [4-[(6-ethoxy-3-pyridinyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone is CCOc1ccc(CN2CCN(C(=O)c3cccs3)CC2)cn1.
What is the InChIKey of [4-[(6-ethoxy-3-pyridinyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is KIXXVSWTXUYCNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-2-22-16-6-5-14(12-18-16)13-19-7-9-20(10-8-19)17(21)15-4-3-11-23-15/h3-6,11-12H,2,7-10,13H2,1H3.
What are the key properties of [4-[(6-ethoxy-3-pyridinyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone?
[4-[(6-ethoxy-3-pyridinyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 331.44 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(6-ethoxy-3-pyridinyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 53185163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).