2-(2,4-dichlorophenyl)-5-methoxy-N-(2,2,3,3,5,5,6,6-octadeuterio-1,1-dioxo-1,4-thiazinan-4-yl)-1-[4-(2-pyridin-3-ylethynyl)phenyl]imidazole-4-carboxamide

C28H23Cl2N5O4S — CID 168854643

About 2-(2,4-dichlorophenyl)-5-methoxy-N-(2,2,3,3,5,5,6,6-octadeuterio-1,1-dioxo-1,4-thiazinan-4-yl)-1-[4-(2-pyridin-3-ylethynyl)phenyl]imidazole-4-carboxamide

2-(2,4-dichlorophenyl)-5-methoxy-N-(2,2,3,3,5,5,6,6-octadeuterio-1,1-dioxo-1,4-thiazinan-4-yl)-1-[4-(2-pyridin-3-ylethynyl)phenyl]imidazole-4-carboxamide (PubChem CID 168854643) has the molecular formula C28H23Cl2N5O4S and a molecular weight of 604.54 g/mol. Its IUPAC name is 2-(2,4-dichlorophenyl)-5-methoxy-N-(2,2,3,3,5,5,6,6-octadeuterio-1,1-dioxo-1,4-thiazinan-4-yl)-1-[4-(2-pyridin-3-ylethynyl)phenyl]imidazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-(2,4-dichlorophenyl)-5-methoxy-N-(2,2,3,3,5,5,6,6-octadeuterio-1,1-dioxo-1,4-thiazinan-4-yl)-1-[4-(2-pyridin-3-ylethynyl)phenyl]imidazole-4-carboxamide
• PubChem CID: 168854643
• Molecular Formula: C28H23Cl2N5O4S
• Molecular Weight: 604.54 g/mol
• Exact Mass: 603.13
• IUPAC Name: 2-(2,4-dichlorophenyl)-5-methoxy-N-(2,2,3,3,5,5,6,6-octadeuterio-1,1-dioxo-1,4-thiazinan-4-yl)-1-[4-(2-pyridin-3-ylethynyl)phenyl]imidazole-4-carboxamide
• SMILES: [2H]C1([2H])N(NC(=O)c2nc(-c3ccc(Cl)cc3Cl)n(-c3ccc(C#Cc4cccnc4)cc3)c2OC)C([2H])([2H])C([2H])([2H])S(=O)(=O)C1([2H])[2H]
• InChI: InChI=1S/C28H23Cl2N5O4S/c1-39-28-25(27(36)33-34-13-15-40(37,38)16-14-34)32-26(23-11-8-21(29)17-24(23)30)35(28)22-9-6-19(7-10-22)4-5-20-3-2-12-31-18-20/h2-3,6-12,17-18H,13-16H2,1H3,(H,33,36)/i13D2,14D2,15D2,16D2
• InChIKey: IUAYESCAGDQJAJ-DBVREXLBSA-N
• XLogP: 4.02
• TPSA: 106.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.54
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenyl)-5-methoxy-N-(2,2,3,3,5,5,6,6-octadeuterio-1,1-dioxo-1,4-thiazinan-4-yl)-1-[4-(2-pyridin-3-ylethynyl)phenyl]imidazole-4-carboxamide?

The IUPAC name of 2-(2,4-dichlorophenyl)-5-methoxy-N-(2,2,3,3,5,5,6,6-octadeuterio-1,1-dioxo-1,4-thiazinan-4-yl)-1-[4-(2-pyridin-3-ylethynyl)phenyl]imidazole-4-carboxamide (CID 168854643) is 2-(2,4-dichlorophenyl)-5-methoxy-N-(2,2,3,3,5,5,6,6-octadeuterio-1,1-dioxo-1,4-thiazinan-4-yl)-1-[4-(2-pyridin-3-ylethynyl)phenyl]imidazole-4-carboxamide.

What is the SMILES notation for 2-(2,4-dichlorophenyl)-5-methoxy-N-(2,2,3,3,5,5,6,6-octadeuterio-1,1-dioxo-1,4-thiazinan-4-yl)-1-[4-(2-pyridin-3-ylethynyl)phenyl]imidazole-4-carboxamide?

The canonical SMILES for 2-(2,4-dichlorophenyl)-5-methoxy-N-(2,2,3,3,5,5,6,6-octadeuterio-1,1-dioxo-1,4-thiazinan-4-yl)-1-[4-(2-pyridin-3-ylethynyl)phenyl]imidazole-4-carboxamide is [2H]C1([2H])N(NC(=O)c2nc(-c3ccc(Cl)cc3Cl)n(-c3ccc(C#Cc4cccnc4)cc3)c2OC)C([2H])([2H])C([2H])([2H])S(=O)(=O)C1([2H])[2H].

What is the InChIKey of 2-(2,4-dichlorophenyl)-5-methoxy-N-(2,2,3,3,5,5,6,6-octadeuterio-1,1-dioxo-1,4-thiazinan-4-yl)-1-[4-(2-pyridin-3-ylethynyl)phenyl]imidazole-4-carboxamide?

The InChIKey is IUAYESCAGDQJAJ-DBVREXLBSA-N. The full InChI is InChI=1S/C28H23Cl2N5O4S/c1-39-28-25(27(36)33-34-13-15-40(37,38)16-14-34)32-26(23-11-8-21(29)17-24(23)30)35(28)22-9-6-19(7-10-22)4-5-20-3-2-12-31-18-20/h2-3,6-12,17-18H,13-16H2,1H3,(H,33,36)/i13D2,14D2,15D2,16D2.

What are the key properties of 2-(2,4-dichlorophenyl)-5-methoxy-N-(2,2,3,3,5,5,6,6-octadeuterio-1,1-dioxo-1,4-thiazinan-4-yl)-1-[4-(2-pyridin-3-ylethynyl)phenyl]imidazole-4-carboxamide?

2-(2,4-dichlorophenyl)-5-methoxy-N-(2,2,3,3,5,5,6,6-octadeuterio-1,1-dioxo-1,4-thiazinan-4-yl)-1-[4-(2-pyridin-3-ylethynyl)phenyl]imidazole-4-carboxamide has a molecular weight of 604.54 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-dichlorophenyl)-5-methoxy-N-(2,2,3,3,5,5,6,6-octadeuterio-1,1-dioxo-1,4-thiazinan-4-yl)-1-[4-(2-pyridin-3-ylethynyl)phenyl]imidazole-4-carboxamide is sourced from PubChem (CID 168854643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).