N-(tert-butyl-methyl-oxo-λ6-sulfanylidene)-2-[7-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]imidazo[1,2-a]pyridin-2-yl]acetamide

C17H18ClF2N5O3S — CID 162532742

About N-(tert-butyl-methyl-oxo-λ6-sulfanylidene)-2-[7-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]imidazo[1,2-a]pyridin-2-yl]acetamide

N-(tert-butyl-methyl-oxo-λ6-sulfanylidene)-2-[7-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]imidazo[1,2-a]pyridin-2-yl]acetamide (PubChem CID 162532742) has the molecular formula C17H18ClF2N5O3S and a molecular weight of 445.88 g/mol. Its IUPAC name is N-(tert-butyl-methyl-oxo-λ6-sulfanylidene)-2-[7-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]imidazo[1,2-a]pyridin-2-yl]acetamide.

Molecular Properties

• Compound Name: N-(tert-butyl-methyl-oxo-λ6-sulfanylidene)-2-[7-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]imidazo[1,2-a]pyridin-2-yl]acetamide
• PubChem CID: 162532742
• Molecular Formula: C17H18ClF2N5O3S
• Molecular Weight: 445.88 g/mol
• Exact Mass: 445.08
• IUPAC Name: N-(tert-butyl-methyl-oxo-λ6-sulfanylidene)-2-[7-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]imidazo[1,2-a]pyridin-2-yl]acetamide
• SMILES: CC(C)(C)S(C)(=O)=NC(=O)Cc1cn2ccc(-c3noc(C(F)(F)Cl)n3)cc2n1
• InChI: InChI=1S/C17H18ClF2N5O3S/c1-16(2,3)29(4,27)24-13(26)8-11-9-25-6-5-10(7-12(25)21-11)14-22-15(28-23-14)17(18,19)20/h5-7,9H,8H2,1-4H3
• InChIKey: NJAHMUXPWQTICC-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 102.72 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.88
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(tert-butyl-methyl-oxo-λ6-sulfanylidene)-2-[7-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]imidazo[1,2-a]pyridin-2-yl]acetamide?

The IUPAC name of N-(tert-butyl-methyl-oxo-λ6-sulfanylidene)-2-[7-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]imidazo[1,2-a]pyridin-2-yl]acetamide (CID 162532742) is N-(tert-butyl-methyl-oxo-λ6-sulfanylidene)-2-[7-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]imidazo[1,2-a]pyridin-2-yl]acetamide.

What is the SMILES notation for N-(tert-butyl-methyl-oxo-λ6-sulfanylidene)-2-[7-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]imidazo[1,2-a]pyridin-2-yl]acetamide?

The canonical SMILES for N-(tert-butyl-methyl-oxo-λ6-sulfanylidene)-2-[7-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]imidazo[1,2-a]pyridin-2-yl]acetamide is CC(C)(C)S(C)(=O)=NC(=O)Cc1cn2ccc(-c3noc(C(F)(F)Cl)n3)cc2n1.

What is the InChIKey of N-(tert-butyl-methyl-oxo-λ6-sulfanylidene)-2-[7-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]imidazo[1,2-a]pyridin-2-yl]acetamide?

The InChIKey is NJAHMUXPWQTICC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF2N5O3S/c1-16(2,3)29(4,27)24-13(26)8-11-9-25-6-5-10(7-12(25)21-11)14-22-15(28-23-14)17(18,19)20/h5-7,9H,8H2,1-4H3.

What are the key properties of N-(tert-butyl-methyl-oxo-λ6-sulfanylidene)-2-[7-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]imidazo[1,2-a]pyridin-2-yl]acetamide?

N-(tert-butyl-methyl-oxo-λ6-sulfanylidene)-2-[7-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]imidazo[1,2-a]pyridin-2-yl]acetamide has a molecular weight of 445.88 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(tert-butyl-methyl-oxo-λ6-sulfanylidene)-2-[7-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]imidazo[1,2-a]pyridin-2-yl]acetamide is sourced from PubChem (CID 162532742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).