7-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-N-[[3-(dimethylamino)phenyl]-methyl-oxo-λ6-sulfanylidene]imidazo[1,2-a]pyridine-2-carboxamide

C20H17ClF2N6O3S — CID 162532678

About 7-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-N-[[3-(dimethylamino)phenyl]-methyl-oxo-λ6-sulfanylidene]imidazo[1,2-a]pyridine-2-carboxamide

7-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-N-[[3-(dimethylamino)phenyl]-methyl-oxo-λ6-sulfanylidene]imidazo[1,2-a]pyridine-2-carboxamide (PubChem CID 162532678) has the molecular formula C20H17ClF2N6O3S and a molecular weight of 494.91 g/mol. Its IUPAC name is 7-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-N-[[3-(dimethylamino)phenyl]-methyl-oxo-λ6-sulfanylidene]imidazo[1,2-a]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 7-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-N-[[3-(dimethylamino)phenyl]-methyl-oxo-λ6-sulfanylidene]imidazo[1,2-a]pyridine-2-carboxamide
• PubChem CID: 162532678
• Molecular Formula: C20H17ClF2N6O3S
• Molecular Weight: 494.91 g/mol
• Exact Mass: 494.07
• IUPAC Name: 7-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-N-[[3-(dimethylamino)phenyl]-methyl-oxo-λ6-sulfanylidene]imidazo[1,2-a]pyridine-2-carboxamide
• SMILES: CN(C)c1cccc(S(C)(=O)=NC(=O)c2cn3ccc(-c4noc(C(F)(F)Cl)n4)cc3n2)c1
• InChI: InChI=1S/C20H17ClF2N6O3S/c1-28(2)13-5-4-6-14(10-13)33(3,31)27-18(30)15-11-29-8-7-12(9-16(29)24-15)17-25-19(32-26-17)20(21,22)23/h4-11H,1-3H3
• InChIKey: ANRXZXUTBNJDCK-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 105.96 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.91
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-N-[[3-(dimethylamino)phenyl]-methyl-oxo-λ6-sulfanylidene]imidazo[1,2-a]pyridine-2-carboxamide?

The IUPAC name of 7-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-N-[[3-(dimethylamino)phenyl]-methyl-oxo-λ6-sulfanylidene]imidazo[1,2-a]pyridine-2-carboxamide (CID 162532678) is 7-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-N-[[3-(dimethylamino)phenyl]-methyl-oxo-λ6-sulfanylidene]imidazo[1,2-a]pyridine-2-carboxamide.

What is the SMILES notation for 7-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-N-[[3-(dimethylamino)phenyl]-methyl-oxo-λ6-sulfanylidene]imidazo[1,2-a]pyridine-2-carboxamide?

The canonical SMILES for 7-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-N-[[3-(dimethylamino)phenyl]-methyl-oxo-λ6-sulfanylidene]imidazo[1,2-a]pyridine-2-carboxamide is CN(C)c1cccc(S(C)(=O)=NC(=O)c2cn3ccc(-c4noc(C(F)(F)Cl)n4)cc3n2)c1.

What is the InChIKey of 7-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-N-[[3-(dimethylamino)phenyl]-methyl-oxo-λ6-sulfanylidene]imidazo[1,2-a]pyridine-2-carboxamide?

The InChIKey is ANRXZXUTBNJDCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF2N6O3S/c1-28(2)13-5-4-6-14(10-13)33(3,31)27-18(30)15-11-29-8-7-12(9-16(29)24-15)17-25-19(32-26-17)20(21,22)23/h4-11H,1-3H3.

What are the key properties of 7-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-N-[[3-(dimethylamino)phenyl]-methyl-oxo-λ6-sulfanylidene]imidazo[1,2-a]pyridine-2-carboxamide?

7-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-N-[[3-(dimethylamino)phenyl]-methyl-oxo-λ6-sulfanylidene]imidazo[1,2-a]pyridine-2-carboxamide has a molecular weight of 494.91 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-N-[[3-(dimethylamino)phenyl]-methyl-oxo-λ6-sulfanylidene]imidazo[1,2-a]pyridine-2-carboxamide is sourced from PubChem (CID 162532678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).