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

C28H23Cl2N5O3S — CID 168854645

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

2-(2,4-dichlorophenyl)-N-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methyl-1-[4-(2-pyridin-3-ylethynyl)phenyl]imidazole-4-carboxamide (PubChem CID 168854645) has the molecular formula C28H23Cl2N5O3S and a molecular weight of 580.50 g/mol. Its IUPAC name is 2-(2,4-dichlorophenyl)-N-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methyl-1-[4-(2-pyridin-3-ylethynyl)phenyl]imidazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-(2,4-dichlorophenyl)-N-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methyl-1-[4-(2-pyridin-3-ylethynyl)phenyl]imidazole-4-carboxamide
• PubChem CID: 168854645
• Molecular Formula: C28H23Cl2N5O3S
• Molecular Weight: 580.50 g/mol
• Exact Mass: 579.09
• IUPAC Name: 2-(2,4-dichlorophenyl)-N-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methyl-1-[4-(2-pyridin-3-ylethynyl)phenyl]imidazole-4-carboxamide
• SMILES: Cc1c(C(=O)NN2CCS(=O)(=O)CC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(C#Cc2cccnc2)cc1
• InChI: InChI=1S/C28H23Cl2N5O3S/c1-19-26(28(36)33-34-13-15-39(37,38)16-14-34)32-27(24-11-8-22(29)17-25(24)30)35(19)23-9-6-20(7-10-23)4-5-21-3-2-12-31-18-21/h2-3,6-12,17-18H,13-16H2,1H3,(H,33,36)
• InChIKey: NPNUGLPXECCPFI-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 97.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.50
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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)-N-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methyl-1-[4-(2-pyridin-3-ylethynyl)phenyl]imidazole-4-carboxamide?

The IUPAC name of 2-(2,4-dichlorophenyl)-N-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methyl-1-[4-(2-pyridin-3-ylethynyl)phenyl]imidazole-4-carboxamide (CID 168854645) is 2-(2,4-dichlorophenyl)-N-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methyl-1-[4-(2-pyridin-3-ylethynyl)phenyl]imidazole-4-carboxamide.

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

The canonical SMILES for 2-(2,4-dichlorophenyl)-N-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methyl-1-[4-(2-pyridin-3-ylethynyl)phenyl]imidazole-4-carboxamide is Cc1c(C(=O)NN2CCS(=O)(=O)CC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(C#Cc2cccnc2)cc1.

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

The InChIKey is NPNUGLPXECCPFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23Cl2N5O3S/c1-19-26(28(36)33-34-13-15-39(37,38)16-14-34)32-27(24-11-8-22(29)17-25(24)30)35(19)23-9-6-20(7-10-23)4-5-21-3-2-12-31-18-21/h2-3,6-12,17-18H,13-16H2,1H3,(H,33,36).

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

2-(2,4-dichlorophenyl)-N-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methyl-1-[4-(2-pyridin-3-ylethynyl)phenyl]imidazole-4-carboxamide has a molecular weight of 580.50 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-dichlorophenyl)-N-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methyl-1-[4-(2-pyridin-3-ylethynyl)phenyl]imidazole-4-carboxamide is sourced from PubChem (CID 168854645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).