1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2,2,3,3-tetrafluoropropan-1-one

C12H16F4N4OS — CID 154749869

About 1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2,2,3,3-tetrafluoropropan-1-one

1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2,2,3,3-tetrafluoropropan-1-one (PubChem CID 154749869) has the molecular formula C12H16F4N4OS and a molecular weight of 340.35 g/mol. Its IUPAC name is 1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2,2,3,3-tetrafluoropropan-1-one.

Molecular Properties

• Compound Name: 1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2,2,3,3-tetrafluoropropan-1-one
• PubChem CID: 154749869
• Molecular Formula: C12H16F4N4OS
• Molecular Weight: 340.35 g/mol
• Exact Mass: 340.10
• IUPAC Name: 1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2,2,3,3-tetrafluoropropan-1-one
• SMILES: CCc1nsc(N2CCCN(C(=O)C(F)(F)C(F)F)CC2)n1
• InChI: InChI=1S/C12H16F4N4OS/c1-2-8-17-11(22-18-8)20-5-3-4-19(6-7-20)10(21)12(15,16)9(13)14/h9H,2-7H2,1H3
• InChIKey: MQQFEFUYPAYFCM-UHFFFAOYSA-N
• XLogP: 2.04
• TPSA: 49.33 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	340.35
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2,2,3,3-tetrafluoropropan-1-one?

The IUPAC name of 1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2,2,3,3-tetrafluoropropan-1-one (CID 154749869) is 1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2,2,3,3-tetrafluoropropan-1-one.

What is the SMILES notation for 1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2,2,3,3-tetrafluoropropan-1-one?

The canonical SMILES for 1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2,2,3,3-tetrafluoropropan-1-one is CCc1nsc(N2CCCN(C(=O)C(F)(F)C(F)F)CC2)n1.

What is the InChIKey of 1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2,2,3,3-tetrafluoropropan-1-one?

The InChIKey is MQQFEFUYPAYFCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F4N4OS/c1-2-8-17-11(22-18-8)20-5-3-4-19(6-7-20)10(21)12(15,16)9(13)14/h9H,2-7H2,1H3.

What are the key properties of 1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2,2,3,3-tetrafluoropropan-1-one?

1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2,2,3,3-tetrafluoropropan-1-one has a molecular weight of 340.35 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2,2,3,3-tetrafluoropropan-1-one is sourced from PubChem (CID 154749869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).