N-(3-chloro-4-fluorophenyl)-5-[4-[3-(dimethylamino)propoxy]phenyl]-2-methyl-1-methylidene-1,2,6-thiadiazinane-3-carboxamide

C23H30ClFN4O2S — CID 142419847

About N-(3-chloro-4-fluorophenyl)-5-[4-[3-(dimethylamino)propoxy]phenyl]-2-methyl-1-methylidene-1,2,6-thiadiazinane-3-carboxamide

N-(3-chloro-4-fluorophenyl)-5-[4-[3-(dimethylamino)propoxy]phenyl]-2-methyl-1-methylidene-1,2,6-thiadiazinane-3-carboxamide (PubChem CID 142419847) has the molecular formula C23H30ClFN4O2S and a molecular weight of 481.04 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-5-[4-[3-(dimethylamino)propoxy]phenyl]-2-methyl-1-methylidene-1,2,6-thiadiazinane-3-carboxamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-fluorophenyl)-5-[4-[3-(dimethylamino)propoxy]phenyl]-2-methyl-1-methylidene-1,2,6-thiadiazinane-3-carboxamide
• PubChem CID: 142419847
• Molecular Formula: C23H30ClFN4O2S
• Molecular Weight: 481.04 g/mol
• Exact Mass: 480.18
• IUPAC Name: N-(3-chloro-4-fluorophenyl)-5-[4-[3-(dimethylamino)propoxy]phenyl]-2-methyl-1-methylidene-1,2,6-thiadiazinane-3-carboxamide
• SMILES: C=S1NC(c2ccc(OCCCN(C)C)cc2)CC(C(=O)Nc2ccc(F)c(Cl)c2)N1C
• InChI: InChI=1S/C23H30ClFN4O2S/c1-28(2)12-5-13-31-18-9-6-16(7-10-18)21-15-22(29(3)32(4)27-21)23(30)26-17-8-11-20(25)19(24)14-17/h6-11,14,21-22,27H,4-5,12-13,15H2,1-3H3,(H,26,30)
• InChIKey: PDFUSADKKVSKND-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 56.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.04
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-5-[4-[3-(dimethylamino)propoxy]phenyl]-2-methyl-1-methylidene-1,2,6-thiadiazinane-3-carboxamide?

The IUPAC name of N-(3-chloro-4-fluorophenyl)-5-[4-[3-(dimethylamino)propoxy]phenyl]-2-methyl-1-methylidene-1,2,6-thiadiazinane-3-carboxamide (CID 142419847) is N-(3-chloro-4-fluorophenyl)-5-[4-[3-(dimethylamino)propoxy]phenyl]-2-methyl-1-methylidene-1,2,6-thiadiazinane-3-carboxamide.

What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-5-[4-[3-(dimethylamino)propoxy]phenyl]-2-methyl-1-methylidene-1,2,6-thiadiazinane-3-carboxamide?

The canonical SMILES for N-(3-chloro-4-fluorophenyl)-5-[4-[3-(dimethylamino)propoxy]phenyl]-2-methyl-1-methylidene-1,2,6-thiadiazinane-3-carboxamide is C=S1NC(c2ccc(OCCCN(C)C)cc2)CC(C(=O)Nc2ccc(F)c(Cl)c2)N1C.

What is the InChIKey of N-(3-chloro-4-fluorophenyl)-5-[4-[3-(dimethylamino)propoxy]phenyl]-2-methyl-1-methylidene-1,2,6-thiadiazinane-3-carboxamide?

The InChIKey is PDFUSADKKVSKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClFN4O2S/c1-28(2)12-5-13-31-18-9-6-16(7-10-18)21-15-22(29(3)32(4)27-21)23(30)26-17-8-11-20(25)19(24)14-17/h6-11,14,21-22,27H,4-5,12-13,15H2,1-3H3,(H,26,30).

What are the key properties of N-(3-chloro-4-fluorophenyl)-5-[4-[3-(dimethylamino)propoxy]phenyl]-2-methyl-1-methylidene-1,2,6-thiadiazinane-3-carboxamide?

N-(3-chloro-4-fluorophenyl)-5-[4-[3-(dimethylamino)propoxy]phenyl]-2-methyl-1-methylidene-1,2,6-thiadiazinane-3-carboxamide has a molecular weight of 481.04 g/mol, XLogP of 4.31, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-fluorophenyl)-5-[4-[3-(dimethylamino)propoxy]phenyl]-2-methyl-1-methylidene-1,2,6-thiadiazinane-3-carboxamide is sourced from PubChem (CID 142419847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).