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

C17H33N5O5S — CID 130360079

IUPAC2-[2-[2-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-N-ethylethanamine
SMILESCCNCCOCCOCCOCCn1cc(CN2CCS(=O)(=O)CC2)nn1
InChIInChI=1S/C17H33N5O5S/c1-2-18-3-7-25-9-11-27-12-10-26-8-4-22-16-17(19-20-22)15-21-5-13-28(23,24)14-6-21/h16,18H,2-15H2,1H3
InChIKeyIOYVCUKFUPGKFT-UHFFFAOYSA-N
MW419.55 g/mol
LogP-0.83
Rot. Bonds15

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

2-[2-[2-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-N-ethylethanamine (PubChem CID 130360079) has the molecular formula C17H33N5O5S and a molecular weight of 419.55 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-ethylethanamine.

Molecular Properties

Compound Name2-[2-[2-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-N-ethylethanamine
PubChem CID130360079
Molecular FormulaC17H33N5O5S
Molecular Weight419.55 g/mol
Exact Mass419.22
IUPAC Name2-[2-[2-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-N-ethylethanamine
SMILESCCNCCOCCOCCOCCn1cc(CN2CCS(=O)(=O)CC2)nn1
InChIInChI=1S/C17H33N5O5S/c1-2-18-3-7-25-9-11-27-12-10-26-8-4-22-16-17(19-20-22)15-21-5-13-28(23,24)14-6-21/h16,18H,2-15H2,1H3
InChIKeyIOYVCUKFUPGKFT-UHFFFAOYSA-N
XLogP-0.83
TPSA107.81 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 5-0.83
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-ethylethanamine?
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-ethylethanamine (CID 130360079) is 2-[2-[2-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-N-ethylethanamine.
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-ethylethanamine?
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-ethylethanamine is CCNCCOCCOCCOCCn1cc(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-ethylethanamine?
The InChIKey is IOYVCUKFUPGKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N5O5S/c1-2-18-3-7-25-9-11-27-12-10-26-8-4-22-16-17(19-20-22)15-21-5-13-28(23,24)14-6-21/h16,18H,2-15H2,1H3.
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-ethylethanamine?
2-[2-[2-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-N-ethylethanamine has a molecular weight of 419.55 g/mol, XLogP of -0.83, 15 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-ethylethanamine is sourced from PubChem (CID 130360079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).