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

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 Name: 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
• Molecular Formula: C16H31N5O5S
• Molecular Weight: 405.52 g/mol
• Exact Mass: 405.20
• IUPAC Name: 2-[2-[2-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-methyltriazol-1-yl]ethoxy]ethoxy]ethoxy]ethanamine
• SMILES: Cc1c(CN2CCS(=O)(=O)CC2)nnn1CCOCCOCCOCCN
• InChI: 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
• InChIKey: MWQFTHYLMHUSBB-UHFFFAOYSA-N
• XLogP: -1.17
• TPSA: 121.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.52
LogP ≤ 5	-1.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

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).