tert-butyl-[7-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-methylimidazo[1,2-a]pyridin-3-yl]imino-methyl-oxo-λ6-sulfane

C16H18ClF2N5O2S — CID 164518444

About tert-butyl-[7-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-methylimidazo[1,2-a]pyridin-3-yl]imino-methyl-oxo-λ6-sulfane

tert-butyl-[7-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-methylimidazo[1,2-a]pyridin-3-yl]imino-methyl-oxo-λ6-sulfane (PubChem CID 164518444) has the molecular formula C16H18ClF2N5O2S and a molecular weight of 417.87 g/mol. Its IUPAC name is tert-butyl-[7-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-methylimidazo[1,2-a]pyridin-3-yl]imino-methyl-oxo-λ6-sulfane.

Molecular Properties

• Compound Name: tert-butyl-[7-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-methylimidazo[1,2-a]pyridin-3-yl]imino-methyl-oxo-λ6-sulfane
• PubChem CID: 164518444
• Molecular Formula: C16H18ClF2N5O2S
• Molecular Weight: 417.87 g/mol
• Exact Mass: 417.08
• IUPAC Name: tert-butyl-[7-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-methylimidazo[1,2-a]pyridin-3-yl]imino-methyl-oxo-λ6-sulfane
• SMILES: Cc1nc2cc(-c3noc(C(F)(F)Cl)n3)ccn2c1N=S(C)(=O)C(C)(C)C
• InChI: InChI=1S/C16H18ClF2N5O2S/c1-9-13(23-27(5,25)15(2,3)4)24-7-6-10(8-11(24)20-9)12-21-14(26-22-12)16(17,18)19/h6-8H,1-5H3
• InChIKey: HMYUMVXLOSJYSD-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 85.65 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.87
LogP ≤ 5	4.51
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 tert-butyl-[7-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-methylimidazo[1,2-a]pyridin-3-yl]imino-methyl-oxo-λ6-sulfane?

The IUPAC name of tert-butyl-[7-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-methylimidazo[1,2-a]pyridin-3-yl]imino-methyl-oxo-λ6-sulfane (CID 164518444) is tert-butyl-[7-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-methylimidazo[1,2-a]pyridin-3-yl]imino-methyl-oxo-λ6-sulfane.

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

The canonical SMILES for tert-butyl-[7-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-methylimidazo[1,2-a]pyridin-3-yl]imino-methyl-oxo-λ6-sulfane is Cc1nc2cc(-c3noc(C(F)(F)Cl)n3)ccn2c1N=S(C)(=O)C(C)(C)C.

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

The InChIKey is HMYUMVXLOSJYSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClF2N5O2S/c1-9-13(23-27(5,25)15(2,3)4)24-7-6-10(8-11(24)20-9)12-21-14(26-22-12)16(17,18)19/h6-8H,1-5H3.

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

tert-butyl-[7-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-methylimidazo[1,2-a]pyridin-3-yl]imino-methyl-oxo-λ6-sulfane has a molecular weight of 417.87 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[7-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-methylimidazo[1,2-a]pyridin-3-yl]imino-methyl-oxo-λ6-sulfane is sourced from PubChem (CID 164518444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).