2-[[3-[6-[[5-[2-(5-azaspiro[3.4]octan-5-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]carbamoyl]-4-methyl-7-propyl-5H-1,4-thiazepin-2-yl]-2-pyridinyl]oxy]ethyl thiohypofluorite

C33H43FN6O3S2 — CID 170636009

About 2-[[3-[6-[[5-[2-(5-azaspiro[3.4]octan-5-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]carbamoyl]-4-methyl-7-propyl-5H-1,4-thiazepin-2-yl]-2-pyridinyl]oxy]ethyl thiohypofluorite

2-[[3-[6-[[5-[2-(5-azaspiro[3.4]octan-5-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]carbamoyl]-4-methyl-7-propyl-5H-1,4-thiazepin-2-yl]-2-pyridinyl]oxy]ethyl thiohypofluorite (PubChem CID 170636009) has the molecular formula C33H43FN6O3S2 and a molecular weight of 654.88 g/mol. Its IUPAC name is 2-[[3-[6-[[5-[2-(5-azaspiro[3.4]octan-5-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]carbamoyl]-4-methyl-7-propyl-5H-1,4-thiazepin-2-yl]-2-pyridinyl]oxy]ethyl thiohypofluorite.

Molecular Properties

• Compound Name: 2-[[3-[6-[[5-[2-(5-azaspiro[3.4]octan-5-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]carbamoyl]-4-methyl-7-propyl-5H-1,4-thiazepin-2-yl]-2-pyridinyl]oxy]ethyl thiohypofluorite
• PubChem CID: 170636009
• Molecular Formula: C33H43FN6O3S2
• Molecular Weight: 654.88 g/mol
• Exact Mass: 654.28
• IUPAC Name: 2-[[3-[6-[[5-[2-(5-azaspiro[3.4]octan-5-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]carbamoyl]-4-methyl-7-propyl-5H-1,4-thiazepin-2-yl]-2-pyridinyl]oxy]ethyl thiohypofluorite
• SMILES: CCCC1=C(C(=O)Nc2cc(C(=O)NCCN3CCCC34CCC4)cnc2C)CN(C)C=C(c2cccnc2OCCSF)S1
• InChI: InChI=1S/C33H43FN6O3S2/c1-4-8-28-26(21-39(3)22-29(45-28)25-9-5-13-36-32(25)43-17-18-44-34)31(42)38-27-19-24(20-37-23(27)2)30(41)35-14-16-40-15-7-12-33(40)10-6-11-33/h5,9,13,19-20,22H,4,6-8,10-12,14-18,21H2,1-3H3,(H,35,41)(H,38,42)
• InChIKey: KQJMPAAHBKDXKA-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 99.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.88
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	2
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 2-[[3-[6-[[5-[2-(5-azaspiro[3.4]octan-5-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]carbamoyl]-4-methyl-7-propyl-5H-1,4-thiazepin-2-yl]-2-pyridinyl]oxy]ethyl thiohypofluorite?

The IUPAC name of 2-[[3-[6-[[5-[2-(5-azaspiro[3.4]octan-5-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]carbamoyl]-4-methyl-7-propyl-5H-1,4-thiazepin-2-yl]-2-pyridinyl]oxy]ethyl thiohypofluorite (CID 170636009) is 2-[[3-[6-[[5-[2-(5-azaspiro[3.4]octan-5-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]carbamoyl]-4-methyl-7-propyl-5H-1,4-thiazepin-2-yl]-2-pyridinyl]oxy]ethyl thiohypofluorite.

What is the SMILES notation for 2-[[3-[6-[[5-[2-(5-azaspiro[3.4]octan-5-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]carbamoyl]-4-methyl-7-propyl-5H-1,4-thiazepin-2-yl]-2-pyridinyl]oxy]ethyl thiohypofluorite?

The canonical SMILES for 2-[[3-[6-[[5-[2-(5-azaspiro[3.4]octan-5-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]carbamoyl]-4-methyl-7-propyl-5H-1,4-thiazepin-2-yl]-2-pyridinyl]oxy]ethyl thiohypofluorite is CCCC1=C(C(=O)Nc2cc(C(=O)NCCN3CCCC34CCC4)cnc2C)CN(C)C=C(c2cccnc2OCCSF)S1.

What is the InChIKey of 2-[[3-[6-[[5-[2-(5-azaspiro[3.4]octan-5-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]carbamoyl]-4-methyl-7-propyl-5H-1,4-thiazepin-2-yl]-2-pyridinyl]oxy]ethyl thiohypofluorite?

The InChIKey is KQJMPAAHBKDXKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43FN6O3S2/c1-4-8-28-26(21-39(3)22-29(45-28)25-9-5-13-36-32(25)43-17-18-44-34)31(42)38-27-19-24(20-37-23(27)2)30(41)35-14-16-40-15-7-12-33(40)10-6-11-33/h5,9,13,19-20,22H,4,6-8,10-12,14-18,21H2,1-3H3,(H,35,41)(H,38,42).

What are the key properties of 2-[[3-[6-[[5-[2-(5-azaspiro[3.4]octan-5-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]carbamoyl]-4-methyl-7-propyl-5H-1,4-thiazepin-2-yl]-2-pyridinyl]oxy]ethyl thiohypofluorite?

2-[[3-[6-[[5-[2-(5-azaspiro[3.4]octan-5-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]carbamoyl]-4-methyl-7-propyl-5H-1,4-thiazepin-2-yl]-2-pyridinyl]oxy]ethyl thiohypofluorite has a molecular weight of 654.88 g/mol, XLogP of 6.20, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[6-[[5-[2-(5-azaspiro[3.4]octan-5-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]carbamoyl]-4-methyl-7-propyl-5H-1,4-thiazepin-2-yl]-2-pyridinyl]oxy]ethyl thiohypofluorite is sourced from PubChem (CID 170636009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).