N-[2-[2-[2-[2-[5-[(1-methylidene-1-oxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]propan-2-amine

C19H37N5O4S — CID 161194734

About N-[2-[2-[2-[2-[5-[(1-methylidene-1-oxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]propan-2-amine

N-[2-[2-[2-[2-[5-[(1-methylidene-1-oxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]propan-2-amine (PubChem CID 161194734) has the molecular formula C19H37N5O4S and a molecular weight of 431.60 g/mol. Its IUPAC name is N-[2-[2-[2-[2-[5-[(1-methylidene-1-oxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]propan-2-amine.

Molecular Properties

• Compound Name: N-[2-[2-[2-[2-[5-[(1-methylidene-1-oxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]propan-2-amine
• PubChem CID: 161194734
• Molecular Formula: C19H37N5O4S
• Molecular Weight: 431.60 g/mol
• Exact Mass: 431.26
• IUPAC Name: N-[2-[2-[2-[2-[5-[(1-methylidene-1-oxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]propan-2-amine
• SMILES: C=S1(=O)CCN(Cc2cnnn2CCOCCOCCOCCNC(C)C)CC1
• InChI: InChI=1S/C19H37N5O4S/c1-18(2)20-4-8-26-10-12-28-13-11-27-9-5-24-19(16-21-22-24)17-23-6-14-29(3,25)15-7-23/h16,18,20H,3-15,17H2,1-2H3
• InChIKey: POSRVVKJGNETSQ-UHFFFAOYSA-N
• XLogP: -0.14
• TPSA: 90.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.60
LogP ≤ 5	-0.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[2-[5-[(1-methylidene-1-oxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]propan-2-amine?

The IUPAC name of N-[2-[2-[2-[2-[5-[(1-methylidene-1-oxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]propan-2-amine (CID 161194734) is N-[2-[2-[2-[2-[5-[(1-methylidene-1-oxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]propan-2-amine.

What is the SMILES notation for N-[2-[2-[2-[2-[5-[(1-methylidene-1-oxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]propan-2-amine?

The canonical SMILES for N-[2-[2-[2-[2-[5-[(1-methylidene-1-oxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]propan-2-amine is C=S1(=O)CCN(Cc2cnnn2CCOCCOCCOCCNC(C)C)CC1.

What is the InChIKey of N-[2-[2-[2-[2-[5-[(1-methylidene-1-oxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]propan-2-amine?

The InChIKey is POSRVVKJGNETSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N5O4S/c1-18(2)20-4-8-26-10-12-28-13-11-27-9-5-24-19(16-21-22-24)17-23-6-14-29(3,25)15-7-23/h16,18,20H,3-15,17H2,1-2H3.

What are the key properties of N-[2-[2-[2-[2-[5-[(1-methylidene-1-oxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]propan-2-amine?

N-[2-[2-[2-[2-[5-[(1-methylidene-1-oxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]propan-2-amine has a molecular weight of 431.60 g/mol, XLogP of -0.14, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[2-[5-[(1-methylidene-1-oxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]propan-2-amine is sourced from PubChem (CID 161194734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).