2-fluoro-4-[2-(6-isocyano-5-methyl-3-pyridinyl)-1-oxo-3-sulfanylidene-2,4-diazadispiro[4.1.57.35]pentadecan-4-yl]-N-methylbenzamide

C28H30FN5O2S — CID 146974667

About 2-fluoro-4-[2-(6-isocyano-5-methyl-3-pyridinyl)-1-oxo-3-sulfanylidene-2,4-diazadispiro[4.1.57.35]pentadecan-4-yl]-N-methylbenzamide

2-fluoro-4-[2-(6-isocyano-5-methyl-3-pyridinyl)-1-oxo-3-sulfanylidene-2,4-diazadispiro[4.1.57.35]pentadecan-4-yl]-N-methylbenzamide (PubChem CID 146974667) has the molecular formula C28H30FN5O2S and a molecular weight of 519.65 g/mol. Its IUPAC name is 2-fluoro-4-[2-(6-isocyano-5-methyl-3-pyridinyl)-1-oxo-3-sulfanylidene-2,4-diazadispiro[4.1.57.35]pentadecan-4-yl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 2-fluoro-4-[2-(6-isocyano-5-methyl-3-pyridinyl)-1-oxo-3-sulfanylidene-2,4-diazadispiro[4.1.57.35]pentadecan-4-yl]-N-methylbenzamide
• PubChem CID: 146974667
• Molecular Formula: C28H30FN5O2S
• Molecular Weight: 519.65 g/mol
• Exact Mass: 519.21
• IUPAC Name: 2-fluoro-4-[2-(6-isocyano-5-methyl-3-pyridinyl)-1-oxo-3-sulfanylidene-2,4-diazadispiro[4.1.57.35]pentadecan-4-yl]-N-methylbenzamide
• SMILES: [C-]#[N+]c1ncc(N2C(=O)C3(CCCC4(CCCCC4)C3)N(c3ccc(C(=O)NC)c(F)c3)C2=S)cc1C
• InChI: InChI=1S/C28H30FN5O2S/c1-18-14-20(16-32-23(18)30-2)33-25(36)28(13-7-12-27(17-28)10-5-4-6-11-27)34(26(33)37)19-8-9-21(22(29)15-19)24(35)31-3/h8-9,14-16H,4-7,10-13,17H2,1,3H3,(H,31,35)
• InChIKey: ANCMQJPIBQJPQS-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 69.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.65
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[2-(6-isocyano-5-methyl-3-pyridinyl)-1-oxo-3-sulfanylidene-2,4-diazadispiro[4.1.57.35]pentadecan-4-yl]-N-methylbenzamide?

The IUPAC name of 2-fluoro-4-[2-(6-isocyano-5-methyl-3-pyridinyl)-1-oxo-3-sulfanylidene-2,4-diazadispiro[4.1.57.35]pentadecan-4-yl]-N-methylbenzamide (CID 146974667) is 2-fluoro-4-[2-(6-isocyano-5-methyl-3-pyridinyl)-1-oxo-3-sulfanylidene-2,4-diazadispiro[4.1.57.35]pentadecan-4-yl]-N-methylbenzamide.

What is the SMILES notation for 2-fluoro-4-[2-(6-isocyano-5-methyl-3-pyridinyl)-1-oxo-3-sulfanylidene-2,4-diazadispiro[4.1.57.35]pentadecan-4-yl]-N-methylbenzamide?

The canonical SMILES for 2-fluoro-4-[2-(6-isocyano-5-methyl-3-pyridinyl)-1-oxo-3-sulfanylidene-2,4-diazadispiro[4.1.57.35]pentadecan-4-yl]-N-methylbenzamide is [C-]#[N+]c1ncc(N2C(=O)C3(CCCC4(CCCCC4)C3)N(c3ccc(C(=O)NC)c(F)c3)C2=S)cc1C.

What is the InChIKey of 2-fluoro-4-[2-(6-isocyano-5-methyl-3-pyridinyl)-1-oxo-3-sulfanylidene-2,4-diazadispiro[4.1.57.35]pentadecan-4-yl]-N-methylbenzamide?

The InChIKey is ANCMQJPIBQJPQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O2S/c1-18-14-20(16-32-23(18)30-2)33-25(36)28(13-7-12-27(17-28)10-5-4-6-11-27)34(26(33)37)19-8-9-21(22(29)15-19)24(35)31-3/h8-9,14-16H,4-7,10-13,17H2,1,3H3,(H,31,35).

What are the key properties of 2-fluoro-4-[2-(6-isocyano-5-methyl-3-pyridinyl)-1-oxo-3-sulfanylidene-2,4-diazadispiro[4.1.57.35]pentadecan-4-yl]-N-methylbenzamide?

2-fluoro-4-[2-(6-isocyano-5-methyl-3-pyridinyl)-1-oxo-3-sulfanylidene-2,4-diazadispiro[4.1.57.35]pentadecan-4-yl]-N-methylbenzamide has a molecular weight of 519.65 g/mol, XLogP of 5.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-4-[2-(6-isocyano-5-methyl-3-pyridinyl)-1-oxo-3-sulfanylidene-2,4-diazadispiro[4.1.57.35]pentadecan-4-yl]-N-methylbenzamide is sourced from PubChem (CID 146974667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).