ethane;2-methoxy-N-[2-[2-[2-[2-(4-sulfanylpiperazin-1-yl)ethoxy]ethoxy]ethoxy]ethyl]acetamide

C17H37N3O5S — CID 164557128

IUPACethane;2-methoxy-N-[2-[2-[2-[2-(4-sulfanylpiperazin-1-yl)ethoxy]ethoxy]ethoxy]ethyl]acetamide
SMILESCC.COCC(=O)NCCOCCOCCOCCN1CCN(S)CC1
InChIInChI=1S/C15H31N3O5S.C2H6/c1-20-14-15(19)16-2-8-21-10-12-23-13-11-22-9-7-17-3-5-18(24)6-4-17;1-2/h24H,2-14H2,1H3,(H,16,19);1-2H3
InChIKeyZITYLIDQBIJLTQ-UHFFFAOYSA-N
MW395.57 g/mol
LogP0.29
Rot. Bonds14

About ethane;2-methoxy-N-[2-[2-[2-[2-(4-sulfanylpiperazin-1-yl)ethoxy]ethoxy]ethoxy]ethyl]acetamide

ethane;2-methoxy-N-[2-[2-[2-[2-(4-sulfanylpiperazin-1-yl)ethoxy]ethoxy]ethoxy]ethyl]acetamide (PubChem CID 164557128) has the molecular formula C17H37N3O5S and a molecular weight of 395.57 g/mol. Its IUPAC name is ethane;2-methoxy-N-[2-[2-[2-[2-(4-sulfanylpiperazin-1-yl)ethoxy]ethoxy]ethoxy]ethyl]acetamide.

Molecular Properties

Compound Nameethane;2-methoxy-N-[2-[2-[2-[2-(4-sulfanylpiperazin-1-yl)ethoxy]ethoxy]ethoxy]ethyl]acetamide
PubChem CID164557128
Molecular FormulaC17H37N3O5S
Molecular Weight395.57 g/mol
Exact Mass395.25
IUPAC Nameethane;2-methoxy-N-[2-[2-[2-[2-(4-sulfanylpiperazin-1-yl)ethoxy]ethoxy]ethoxy]ethyl]acetamide
SMILESCC.COCC(=O)NCCOCCOCCOCCN1CCN(S)CC1
InChIInChI=1S/C15H31N3O5S.C2H6/c1-20-14-15(19)16-2-8-21-10-12-23-13-11-22-9-7-17-3-5-18(24)6-4-17;1-2/h24H,2-14H2,1H3,(H,16,19);1-2H3
InChIKeyZITYLIDQBIJLTQ-UHFFFAOYSA-N
XLogP0.29
TPSA72.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.57
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;2-methoxy-N-[2-[2-[2-[2-(4-sulfanylpiperazin-1-yl)ethoxy]ethoxy]ethoxy]ethyl]acetamide?
The IUPAC name of ethane;2-methoxy-N-[2-[2-[2-[2-(4-sulfanylpiperazin-1-yl)ethoxy]ethoxy]ethoxy]ethyl]acetamide (CID 164557128) is ethane;2-methoxy-N-[2-[2-[2-[2-(4-sulfanylpiperazin-1-yl)ethoxy]ethoxy]ethoxy]ethyl]acetamide.
What is the SMILES notation for ethane;2-methoxy-N-[2-[2-[2-[2-(4-sulfanylpiperazin-1-yl)ethoxy]ethoxy]ethoxy]ethyl]acetamide?
The canonical SMILES for ethane;2-methoxy-N-[2-[2-[2-[2-(4-sulfanylpiperazin-1-yl)ethoxy]ethoxy]ethoxy]ethyl]acetamide is CC.COCC(=O)NCCOCCOCCOCCN1CCN(S)CC1.
What is the InChIKey of ethane;2-methoxy-N-[2-[2-[2-[2-(4-sulfanylpiperazin-1-yl)ethoxy]ethoxy]ethoxy]ethyl]acetamide?
The InChIKey is ZITYLIDQBIJLTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N3O5S.C2H6/c1-20-14-15(19)16-2-8-21-10-12-23-13-11-22-9-7-17-3-5-18(24)6-4-17;1-2/h24H,2-14H2,1H3,(H,16,19);1-2H3.
What are the key properties of ethane;2-methoxy-N-[2-[2-[2-[2-(4-sulfanylpiperazin-1-yl)ethoxy]ethoxy]ethoxy]ethyl]acetamide?
ethane;2-methoxy-N-[2-[2-[2-[2-(4-sulfanylpiperazin-1-yl)ethoxy]ethoxy]ethoxy]ethyl]acetamide has a molecular weight of 395.57 g/mol, XLogP of 0.29, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methoxy-N-[2-[2-[2-[2-(4-sulfanylpiperazin-1-yl)ethoxy]ethoxy]ethoxy]ethyl]acetamide is sourced from PubChem (CID 164557128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).