N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-3-propan-2-yl-1-[4-(1,1,2,2-tetrafluoroethoxy)-2-pyridinyl]benzimidazole-5-carboxamide

C24H26F4N4O5S — CID 163200610

About N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-3-propan-2-yl-1-[4-(1,1,2,2-tetrafluoroethoxy)-2-pyridinyl]benzimidazole-5-carboxamide

N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-3-propan-2-yl-1-[4-(1,1,2,2-tetrafluoroethoxy)-2-pyridinyl]benzimidazole-5-carboxamide (PubChem CID 163200610) has the molecular formula C24H26F4N4O5S and a molecular weight of 558.55 g/mol. Its IUPAC name is N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-3-propan-2-yl-1-[4-(1,1,2,2-tetrafluoroethoxy)-2-pyridinyl]benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-3-propan-2-yl-1-[4-(1,1,2,2-tetrafluoroethoxy)-2-pyridinyl]benzimidazole-5-carboxamide
• PubChem CID: 163200610
• Molecular Formula: C24H26F4N4O5S
• Molecular Weight: 558.55 g/mol
• Exact Mass: 558.16
• IUPAC Name: N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-3-propan-2-yl-1-[4-(1,1,2,2-tetrafluoroethoxy)-2-pyridinyl]benzimidazole-5-carboxamide
• SMILES: CC(C)n1c(=O)n(-c2cc(OC(F)(F)C(F)F)ccn2)c2ccc(C(=O)NC3(C)CCS(=O)(=O)CC3)cc21
• InChI: InChI=1S/C24H26F4N4O5S/c1-14(2)31-18-12-15(20(33)30-23(3)7-10-38(35,36)11-8-23)4-5-17(18)32(22(31)34)19-13-16(6-9-29-19)37-24(27,28)21(25)26/h4-6,9,12-14,21H,7-8,10-11H2,1-3H3,(H,30,33)
• InChIKey: DBICBRXBPLALGM-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 112.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.55
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-3-propan-2-yl-1-[4-(1,1,2,2-tetrafluoroethoxy)-2-pyridinyl]benzimidazole-5-carboxamide?

The IUPAC name of N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-3-propan-2-yl-1-[4-(1,1,2,2-tetrafluoroethoxy)-2-pyridinyl]benzimidazole-5-carboxamide (CID 163200610) is N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-3-propan-2-yl-1-[4-(1,1,2,2-tetrafluoroethoxy)-2-pyridinyl]benzimidazole-5-carboxamide.

What is the SMILES notation for N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-3-propan-2-yl-1-[4-(1,1,2,2-tetrafluoroethoxy)-2-pyridinyl]benzimidazole-5-carboxamide?

The canonical SMILES for N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-3-propan-2-yl-1-[4-(1,1,2,2-tetrafluoroethoxy)-2-pyridinyl]benzimidazole-5-carboxamide is CC(C)n1c(=O)n(-c2cc(OC(F)(F)C(F)F)ccn2)c2ccc(C(=O)NC3(C)CCS(=O)(=O)CC3)cc21.

What is the InChIKey of N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-3-propan-2-yl-1-[4-(1,1,2,2-tetrafluoroethoxy)-2-pyridinyl]benzimidazole-5-carboxamide?

The InChIKey is DBICBRXBPLALGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F4N4O5S/c1-14(2)31-18-12-15(20(33)30-23(3)7-10-38(35,36)11-8-23)4-5-17(18)32(22(31)34)19-13-16(6-9-29-19)37-24(27,28)21(25)26/h4-6,9,12-14,21H,7-8,10-11H2,1-3H3,(H,30,33).

What are the key properties of N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-3-propan-2-yl-1-[4-(1,1,2,2-tetrafluoroethoxy)-2-pyridinyl]benzimidazole-5-carboxamide?

N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-3-propan-2-yl-1-[4-(1,1,2,2-tetrafluoroethoxy)-2-pyridinyl]benzimidazole-5-carboxamide has a molecular weight of 558.55 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-3-propan-2-yl-1-[4-(1,1,2,2-tetrafluoroethoxy)-2-pyridinyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 163200610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).