2-[2-[2-[2-[2-[5-deuterio-4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethanamine

C17H33N5O6S — CID 167345236

IUPAC2-[2-[2-[2-[2-[5-deuterio-4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethanamine
SMILES[2H]c1c(CN2CCS(=O)(=O)CC2)nnn1CCOCCOCCOCCOCCN
InChIInChI=1S/C17H33N5O6S/c18-1-5-25-7-9-27-11-12-28-10-8-26-6-2-22-16-17(19-20-22)15-21-3-13-29(23,24)14-4-21/h16H,1-15,18H2/i16D
InChIKeyRQPRCQRJSOZJAO-QNLPYAOMSA-N
MW436.55 g/mol
LogP-1.47
Rot. Bonds16

About 2-[2-[2-[2-[2-[5-deuterio-4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethanamine

2-[2-[2-[2-[2-[5-deuterio-4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethanamine (PubChem CID 167345236) has the molecular formula C17H33N5O6S and a molecular weight of 436.55 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-[5-deuterio-4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethanamine.

Molecular Properties

Compound Name2-[2-[2-[2-[2-[5-deuterio-4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethanamine
PubChem CID167345236
Molecular FormulaC17H33N5O6S
Molecular Weight436.55 g/mol
Exact Mass436.22
IUPAC Name2-[2-[2-[2-[2-[5-deuterio-4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethanamine
SMILES[2H]c1c(CN2CCS(=O)(=O)CC2)nnn1CCOCCOCCOCCOCCN
InChIInChI=1S/C17H33N5O6S/c18-1-5-25-7-9-27-11-12-28-10-8-26-6-2-22-16-17(19-20-22)15-21-3-13-29(23,24)14-4-21/h16H,1-15,18H2/i16D
InChIKeyRQPRCQRJSOZJAO-QNLPYAOMSA-N
XLogP-1.47
TPSA131.03 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.55
LogP ≤ 5-1.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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-[2-[5-deuterio-4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethanamine?
The IUPAC name of 2-[2-[2-[2-[2-[5-deuterio-4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethanamine (CID 167345236) is 2-[2-[2-[2-[2-[5-deuterio-4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethanamine.
What is the SMILES notation for 2-[2-[2-[2-[2-[5-deuterio-4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethanamine?
The canonical SMILES for 2-[2-[2-[2-[2-[5-deuterio-4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethanamine is [2H]c1c(CN2CCS(=O)(=O)CC2)nnn1CCOCCOCCOCCOCCN.
What is the InChIKey of 2-[2-[2-[2-[2-[5-deuterio-4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethanamine?
The InChIKey is RQPRCQRJSOZJAO-QNLPYAOMSA-N. The full InChI is InChI=1S/C17H33N5O6S/c18-1-5-25-7-9-27-11-12-28-10-8-26-6-2-22-16-17(19-20-22)15-21-3-13-29(23,24)14-4-21/h16H,1-15,18H2/i16D.
What are the key properties of 2-[2-[2-[2-[2-[5-deuterio-4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethanamine?
2-[2-[2-[2-[2-[5-deuterio-4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethanamine has a molecular weight of 436.55 g/mol, XLogP of -1.47, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[2-[5-deuterio-4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethanamine is sourced from PubChem (CID 167345236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).