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

C16H31N5O5S — CID 129098922

IUPAC2-[2-[2-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-N-methylethanamine
SMILESCNCCOCCOCCOCCn1cc(CN2CCS(=O)(=O)CC2)nn1
InChIInChI=1S/C16H31N5O5S/c1-17-2-6-24-8-10-26-11-9-25-7-3-21-15-16(18-19-21)14-20-4-12-27(22,23)13-5-20/h15,17H,2-14H2,1H3
InChIKeyQVWSYXMTWHAXRW-UHFFFAOYSA-N
MW405.52 g/mol
LogP-1.22
Rot. Bonds14

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

2-[2-[2-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-N-methylethanamine (PubChem CID 129098922) has the molecular formula C16H31N5O5S and a molecular weight of 405.52 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]-N-methylethanamine.

Molecular Properties

Compound Name2-[2-[2-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-N-methylethanamine
PubChem CID129098922
Molecular FormulaC16H31N5O5S
Molecular Weight405.52 g/mol
Exact Mass405.20
IUPAC Name2-[2-[2-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-N-methylethanamine
SMILESCNCCOCCOCCOCCn1cc(CN2CCS(=O)(=O)CC2)nn1
InChIInChI=1S/C16H31N5O5S/c1-17-2-6-24-8-10-26-11-9-25-7-3-21-15-16(18-19-21)14-20-4-12-27(22,23)13-5-20/h15,17H,2-14H2,1H3
InChIKeyQVWSYXMTWHAXRW-UHFFFAOYSA-N
XLogP-1.22
TPSA107.81 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 5-1.22
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]-N-methylethanamine?
The IUPAC name of 2-[2-[2-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-N-methylethanamine (CID 129098922) is 2-[2-[2-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-N-methylethanamine.
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]-N-methylethanamine?
The canonical SMILES for 2-[2-[2-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-N-methylethanamine is CNCCOCCOCCOCCn1cc(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]-N-methylethanamine?
The InChIKey is QVWSYXMTWHAXRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N5O5S/c1-17-2-6-24-8-10-26-11-9-25-7-3-21-15-16(18-19-21)14-20-4-12-27(22,23)13-5-20/h15,17H,2-14H2,1H3.
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]-N-methylethanamine?
2-[2-[2-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-N-methylethanamine has a molecular weight of 405.52 g/mol, XLogP of -1.22, 14 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]-N-methylethanamine is sourced from PubChem (CID 129098922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).