3-(3-but-3-ynyldiazirin-3-yl)-1-(2,2-diethyl-1-oxo-1,4-thiazinan-4-yl)propan-1-one

C₁₆H₂₅N₃O₂S — CID 146152975

About 3-(3-but-3-ynyldiazirin-3-yl)-1-(2,2-diethyl-1-oxo-1,4-thiazinan-4-yl)propan-1-one

3-(3-but-3-ynyldiazirin-3-yl)-1-(2,2-diethyl-1-oxo-1,4-thiazinan-4-yl)propan-1-one (PubChem CID 146152975) has the molecular formula C₁₆H₂₅N₃O₂S and a molecular weight of 323.46 g/mol. Its IUPAC name is 3-(3-but-3-ynyldiazirin-3-yl)-1-(2,2-diethyl-1-oxo-1,4-thiazinan-4-yl)propan-1-one.

Molecular Properties

• Compound Name: 3-(3-but-3-ynyldiazirin-3-yl)-1-(2,2-diethyl-1-oxo-1,4-thiazinan-4-yl)propan-1-one
• PubChem CID: 146152975
• Molecular Formula: C₁₆H₂₅N₃O₂S
• Molecular Weight: 323.46 g/mol
• Exact Mass: 323.17
• IUPAC Name: 3-(3-but-3-ynyldiazirin-3-yl)-1-(2,2-diethyl-1-oxo-1,4-thiazinan-4-yl)propan-1-one
• SMILES: C#CCCC1(CCC(=O)N2CCS(=O)C(CC)(CC)C2)N=N1
• InChI: InChI=1S/C16H25N3O2S/c1-4-7-9-16(17-18-16)10-8-14(20)19-11-12-22(21)15(5-2,6-3)13-19/h1H,5-13H2,2-3H3
• InChIKey: ZROAWHFSIHWXTB-UHFFFAOYSA-N
• XLogP: 2.49
• TPSA: 62.10 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	323.46
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-1-(2,2-diethyl-1-oxo-1,4-thiazinan-4-yl)propan-1-one?

The IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-1-(2,2-diethyl-1-oxo-1,4-thiazinan-4-yl)propan-1-one (CID 146152975) is 3-(3-but-3-ynyldiazirin-3-yl)-1-(2,2-diethyl-1-oxo-1,4-thiazinan-4-yl)propan-1-one.

What is the SMILES notation for 3-(3-but-3-ynyldiazirin-3-yl)-1-(2,2-diethyl-1-oxo-1,4-thiazinan-4-yl)propan-1-one?

The canonical SMILES for 3-(3-but-3-ynyldiazirin-3-yl)-1-(2,2-diethyl-1-oxo-1,4-thiazinan-4-yl)propan-1-one is C#CCCC1(CCC(=O)N2CCS(=O)C(CC)(CC)C2)N=N1.

What is the InChIKey of 3-(3-but-3-ynyldiazirin-3-yl)-1-(2,2-diethyl-1-oxo-1,4-thiazinan-4-yl)propan-1-one?

The InChIKey is ZROAWHFSIHWXTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2S/c1-4-7-9-16(17-18-16)10-8-14(20)19-11-12-22(21)15(5-2,6-3)13-19/h1H,5-13H2,2-3H3.

What are the key properties of 3-(3-but-3-ynyldiazirin-3-yl)-1-(2,2-diethyl-1-oxo-1,4-thiazinan-4-yl)propan-1-one?

3-(3-but-3-ynyldiazirin-3-yl)-1-(2,2-diethyl-1-oxo-1,4-thiazinan-4-yl)propan-1-one has a molecular weight of 323.46 g/mol, XLogP of 2.49, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-but-3-ynyldiazirin-3-yl)-1-(2,2-diethyl-1-oxo-1,4-thiazinan-4-yl)propan-1-one is sourced from PubChem (CID 146152975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 146152975 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.