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

C16H31N5O5S — CID 156754119

IUPAC2-[2-[2-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-methyltriazol-1-yl]ethoxy]ethoxy]ethoxy]ethanamine
SMILESCc1c(CN2CCS(=O)(=O)CC2)nnn1CCOCCOCCOCCN
InChIInChI=1S/C16H31N5O5S/c1-15-16(14-20-4-12-27(22,23)13-5-20)18-19-21(15)3-7-25-9-11-26-10-8-24-6-2-17/h2-14,17H2,1H3
InChIKeyMWQFTHYLMHUSBB-UHFFFAOYSA-N
MW405.52 g/mol
LogP-1.17
Rot. Bonds13

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

2-[2-[2-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-methyltriazol-1-yl]ethoxy]ethoxy]ethoxy]ethanamine (PubChem CID 156754119) 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]-5-methyltriazol-1-yl]ethoxy]ethoxy]ethoxy]ethanamine.

Molecular Properties

Compound Name2-[2-[2-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-methyltriazol-1-yl]ethoxy]ethoxy]ethoxy]ethanamine
PubChem CID156754119
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]-5-methyltriazol-1-yl]ethoxy]ethoxy]ethoxy]ethanamine
SMILESCc1c(CN2CCS(=O)(=O)CC2)nnn1CCOCCOCCOCCN
InChIInChI=1S/C16H31N5O5S/c1-15-16(14-20-4-12-27(22,23)13-5-20)18-19-21(15)3-7-25-9-11-26-10-8-24-6-2-17/h2-14,17H2,1H3
InChIKeyMWQFTHYLMHUSBB-UHFFFAOYSA-N
XLogP-1.17
TPSA121.80 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 5-1.17
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]-5-methyltriazol-1-yl]ethoxy]ethoxy]ethoxy]ethanamine?
The IUPAC name of 2-[2-[2-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-methyltriazol-1-yl]ethoxy]ethoxy]ethoxy]ethanamine (CID 156754119) is 2-[2-[2-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-methyltriazol-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]-5-methyltriazol-1-yl]ethoxy]ethoxy]ethoxy]ethanamine?
The canonical SMILES for 2-[2-[2-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-methyltriazol-1-yl]ethoxy]ethoxy]ethoxy]ethanamine is Cc1c(CN2CCS(=O)(=O)CC2)nnn1CCOCCOCCOCCN.
What is the InChIKey of 2-[2-[2-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-methyltriazol-1-yl]ethoxy]ethoxy]ethoxy]ethanamine?
The InChIKey is MWQFTHYLMHUSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N5O5S/c1-15-16(14-20-4-12-27(22,23)13-5-20)18-19-21(15)3-7-25-9-11-26-10-8-24-6-2-17/h2-14,17H2,1H3.
What are the key properties of 2-[2-[2-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-methyltriazol-1-yl]ethoxy]ethoxy]ethoxy]ethanamine?
2-[2-[2-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-methyltriazol-1-yl]ethoxy]ethoxy]ethoxy]ethanamine has a molecular weight of 405.52 g/mol, XLogP of -1.17, 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]-5-methyltriazol-1-yl]ethoxy]ethoxy]ethoxy]ethanamine is sourced from PubChem (CID 156754119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).