N-[2-[2-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-methyltriazol-1-yl]ethoxy]ethoxy]ethyl]propan-2-amine

C17H33N5O4S — CID 167345230

About N-[2-[2-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-methyltriazol-1-yl]ethoxy]ethoxy]ethyl]propan-2-amine

N-[2-[2-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-methyltriazol-1-yl]ethoxy]ethoxy]ethyl]propan-2-amine (PubChem CID 167345230) has the molecular formula C17H33N5O4S and a molecular weight of 403.55 g/mol. Its IUPAC name is N-[2-[2-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-methyltriazol-1-yl]ethoxy]ethoxy]ethyl]propan-2-amine.

Molecular Properties

• Compound Name: N-[2-[2-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-methyltriazol-1-yl]ethoxy]ethoxy]ethyl]propan-2-amine
• PubChem CID: 167345230
• Molecular Formula: C17H33N5O4S
• Molecular Weight: 403.55 g/mol
• Exact Mass: 403.23
• IUPAC Name: N-[2-[2-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-methyltriazol-1-yl]ethoxy]ethoxy]ethyl]propan-2-amine
• SMILES: Cc1c(CN2CCS(=O)(=O)CC2)nnn1CCOCCOCCNC(C)C
• InChI: InChI=1S/C17H33N5O4S/c1-15(2)18-4-8-25-10-11-26-9-5-22-16(3)17(19-20-22)14-21-6-12-27(23,24)13-7-21/h15,18H,4-14H2,1-3H3
• InChIKey: OCHKUSHMOLWRNS-UHFFFAOYSA-N
• XLogP: -0.15
• TPSA: 98.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.55
LogP ≤ 5	-0.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[2-[2-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-methyltriazol-1-yl]ethoxy]ethoxy]ethyl]propan-2-amine (CID 167345230) is N-[2-[2-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-methyltriazol-1-yl]ethoxy]ethoxy]ethyl]propan-2-amine.

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

The canonical SMILES for N-[2-[2-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-methyltriazol-1-yl]ethoxy]ethoxy]ethyl]propan-2-amine is Cc1c(CN2CCS(=O)(=O)CC2)nnn1CCOCCOCCNC(C)C.

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

The InChIKey is OCHKUSHMOLWRNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N5O4S/c1-15(2)18-4-8-25-10-11-26-9-5-22-16(3)17(19-20-22)14-21-6-12-27(23,24)13-7-21/h15,18H,4-14H2,1-3H3.

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

N-[2-[2-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-methyltriazol-1-yl]ethoxy]ethoxy]ethyl]propan-2-amine has a molecular weight of 403.55 g/mol, XLogP of -0.15, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-methyltriazol-1-yl]ethoxy]ethoxy]ethyl]propan-2-amine is sourced from PubChem (CID 167345230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).