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

C13H29N3O3S — CID 164557147

IUPACethane;2-methoxy-N-[2-[2-(4-sulfanylpiperazin-1-yl)ethoxy]ethyl]acetamide
SMILESCC.COCC(=O)NCCOCCN1CCN(S)CC1
InChIInChI=1S/C11H23N3O3S.C2H6/c1-16-10-11(15)12-2-8-17-9-7-13-3-5-14(18)6-4-13;1-2/h18H,2-10H2,1H3,(H,12,15);1-2H3
InChIKeyNCOLDGMVTXJAPH-UHFFFAOYSA-N
MW307.46 g/mol
LogP0.25
Rot. Bonds8

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

ethane;2-methoxy-N-[2-[2-(4-sulfanylpiperazin-1-yl)ethoxy]ethyl]acetamide (PubChem CID 164557147) has the molecular formula C13H29N3O3S and a molecular weight of 307.46 g/mol. Its IUPAC name is ethane;2-methoxy-N-[2-[2-(4-sulfanylpiperazin-1-yl)ethoxy]ethyl]acetamide.

Molecular Properties

Compound Nameethane;2-methoxy-N-[2-[2-(4-sulfanylpiperazin-1-yl)ethoxy]ethyl]acetamide
PubChem CID164557147
Molecular FormulaC13H29N3O3S
Molecular Weight307.46 g/mol
Exact Mass307.19
IUPAC Nameethane;2-methoxy-N-[2-[2-(4-sulfanylpiperazin-1-yl)ethoxy]ethyl]acetamide
SMILESCC.COCC(=O)NCCOCCN1CCN(S)CC1
InChIInChI=1S/C11H23N3O3S.C2H6/c1-16-10-11(15)12-2-8-17-9-7-13-3-5-14(18)6-4-13;1-2/h18H,2-10H2,1H3,(H,12,15);1-2H3
InChIKeyNCOLDGMVTXJAPH-UHFFFAOYSA-N
XLogP0.25
TPSA54.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(4-sulfanylpiperazin-1-yl)ethoxy]ethyl]acetamide?
The IUPAC name of ethane;2-methoxy-N-[2-[2-(4-sulfanylpiperazin-1-yl)ethoxy]ethyl]acetamide (CID 164557147) is ethane;2-methoxy-N-[2-[2-(4-sulfanylpiperazin-1-yl)ethoxy]ethyl]acetamide.
What is the SMILES notation for ethane;2-methoxy-N-[2-[2-(4-sulfanylpiperazin-1-yl)ethoxy]ethyl]acetamide?
The canonical SMILES for ethane;2-methoxy-N-[2-[2-(4-sulfanylpiperazin-1-yl)ethoxy]ethyl]acetamide is CC.COCC(=O)NCCOCCN1CCN(S)CC1.
What is the InChIKey of ethane;2-methoxy-N-[2-[2-(4-sulfanylpiperazin-1-yl)ethoxy]ethyl]acetamide?
The InChIKey is NCOLDGMVTXJAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3O3S.C2H6/c1-16-10-11(15)12-2-8-17-9-7-13-3-5-14(18)6-4-13;1-2/h18H,2-10H2,1H3,(H,12,15);1-2H3.
What are the key properties of ethane;2-methoxy-N-[2-[2-(4-sulfanylpiperazin-1-yl)ethoxy]ethyl]acetamide?
ethane;2-methoxy-N-[2-[2-(4-sulfanylpiperazin-1-yl)ethoxy]ethyl]acetamide has a molecular weight of 307.46 g/mol, XLogP of 0.25, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methoxy-N-[2-[2-(4-sulfanylpiperazin-1-yl)ethoxy]ethyl]acetamide is sourced from PubChem (CID 164557147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).