2-methoxy-1-[4-[[1-(2-sulfanylacetyl)piperidin-4-yl]methyl]piperazin-1-yl]ethanone

C15H27N3O3S — CID 149116353

IUPAC2-methoxy-1-[4-[[1-(2-sulfanylacetyl)piperidin-4-yl]methyl]piperazin-1-yl]ethanone
SMILESCOCC(=O)N1CCN(CC2CCN(C(=O)CS)CC2)CC1
InChIInChI=1S/C15H27N3O3S/c1-21-11-14(19)18-8-6-16(7-9-18)10-13-2-4-17(5-3-13)15(20)12-22/h13,22H,2-12H2,1H3
InChIKeyQYLJJHTYCNXPMC-UHFFFAOYSA-N
MW329.47 g/mol
LogP-0.05
Rot. Bonds5

About 2-methoxy-1-[4-[[1-(2-sulfanylacetyl)piperidin-4-yl]methyl]piperazin-1-yl]ethanone

2-methoxy-1-[4-[[1-(2-sulfanylacetyl)piperidin-4-yl]methyl]piperazin-1-yl]ethanone (PubChem CID 149116353) has the molecular formula C15H27N3O3S and a molecular weight of 329.47 g/mol. Its IUPAC name is 2-methoxy-1-[4-[[1-(2-sulfanylacetyl)piperidin-4-yl]methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-methoxy-1-[4-[[1-(2-sulfanylacetyl)piperidin-4-yl]methyl]piperazin-1-yl]ethanone
PubChem CID149116353
Molecular FormulaC15H27N3O3S
Molecular Weight329.47 g/mol
Exact Mass329.18
IUPAC Name2-methoxy-1-[4-[[1-(2-sulfanylacetyl)piperidin-4-yl]methyl]piperazin-1-yl]ethanone
SMILESCOCC(=O)N1CCN(CC2CCN(C(=O)CS)CC2)CC1
InChIInChI=1S/C15H27N3O3S/c1-21-11-14(19)18-8-6-16(7-9-18)10-13-2-4-17(5-3-13)15(20)12-22/h13,22H,2-12H2,1H3
InChIKeyQYLJJHTYCNXPMC-UHFFFAOYSA-N
XLogP-0.05
TPSA53.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-methoxy-1-[4-[[1-(2-sulfanylacetyl)piperidin-4-yl]methyl]piperazin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[4-[[1-(2-sulfanylacetyl)piperidin-4-yl]methyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-methoxy-1-[4-[[1-(2-sulfanylacetyl)piperidin-4-yl]methyl]piperazin-1-yl]ethanone (CID 149116353) is 2-methoxy-1-[4-[[1-(2-sulfanylacetyl)piperidin-4-yl]methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-methoxy-1-[4-[[1-(2-sulfanylacetyl)piperidin-4-yl]methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-methoxy-1-[4-[[1-(2-sulfanylacetyl)piperidin-4-yl]methyl]piperazin-1-yl]ethanone is COCC(=O)N1CCN(CC2CCN(C(=O)CS)CC2)CC1.
What is the InChIKey of 2-methoxy-1-[4-[[1-(2-sulfanylacetyl)piperidin-4-yl]methyl]piperazin-1-yl]ethanone?
The InChIKey is QYLJJHTYCNXPMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O3S/c1-21-11-14(19)18-8-6-16(7-9-18)10-13-2-4-17(5-3-13)15(20)12-22/h13,22H,2-12H2,1H3.
What are the key properties of 2-methoxy-1-[4-[[1-(2-sulfanylacetyl)piperidin-4-yl]methyl]piperazin-1-yl]ethanone?
2-methoxy-1-[4-[[1-(2-sulfanylacetyl)piperidin-4-yl]methyl]piperazin-1-yl]ethanone has a molecular weight of 329.47 g/mol, XLogP of -0.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-[4-[[1-(2-sulfanylacetyl)piperidin-4-yl]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 149116353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).