2-[2-[2-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethanamine

C15H29N5O5S — CID 118698089

IUPAC2-[2-[2-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethanamine
SMILESNCCOCCOCCOCCn1cc(CN2CCS(=O)(=O)CC2)nn1
InChIInChI=1S/C15H29N5O5S/c16-1-5-23-7-9-25-10-8-24-6-2-20-14-15(17-18-20)13-19-3-11-26(21,22)12-4-19/h14H,1-13,16H2
InChIKeyYXLFWABZNRDFME-UHFFFAOYSA-N
MW391.49 g/mol
LogP-1.48
Rot. Bonds13

About 2-[2-[2-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethanamine

2-[2-[2-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethanamine (PubChem CID 118698089) has the molecular formula C15H29N5O5S and a molecular weight of 391.49 g/mol. Its IUPAC name is 2-[2-[2-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethanamine.

Molecular Properties

Compound Name2-[2-[2-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethanamine
PubChem CID118698089
Molecular FormulaC15H29N5O5S
Molecular Weight391.49 g/mol
Exact Mass391.19
IUPAC Name2-[2-[2-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethanamine
SMILESNCCOCCOCCOCCn1cc(CN2CCS(=O)(=O)CC2)nn1
InChIInChI=1S/C15H29N5O5S/c16-1-5-23-7-9-25-10-8-24-6-2-20-14-15(17-18-20)13-19-3-11-26(21,22)12-4-19/h14H,1-13,16H2
InChIKeyYXLFWABZNRDFME-UHFFFAOYSA-N
XLogP-1.48
TPSA121.80 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 5-1.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethanamine?
The IUPAC name of 2-[2-[2-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethanamine (CID 118698089) is 2-[2-[2-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethanamine.
What is the SMILES notation for 2-[2-[2-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethanamine?
The canonical SMILES for 2-[2-[2-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethanamine is NCCOCCOCCOCCn1cc(CN2CCS(=O)(=O)CC2)nn1.
What is the InChIKey of 2-[2-[2-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethanamine?
The InChIKey is YXLFWABZNRDFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N5O5S/c16-1-5-23-7-9-25-10-8-24-6-2-20-14-15(17-18-20)13-19-3-11-26(21,22)12-4-19/h14H,1-13,16H2.
What are the key properties of 2-[2-[2-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethanamine?
2-[2-[2-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethanamine has a molecular weight of 391.49 g/mol, XLogP of -1.48, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethanamine is sourced from PubChem (CID 118698089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).