methyl 3-[3-[3-[3-(imidazo[1,2-a]pyridine-3-carbonylamino)-4-methylphenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]sulfanylpropanoate

C24H24N6O4S — CID 139515275

About methyl 3-[3-[3-[3-(imidazo[1,2-a]pyridine-3-carbonylamino)-4-methylphenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]sulfanylpropanoate

methyl 3-[3-[3-[3-(imidazo[1,2-a]pyridine-3-carbonylamino)-4-methylphenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]sulfanylpropanoate (PubChem CID 139515275) has the molecular formula C24H24N6O4S and a molecular weight of 492.56 g/mol. Its IUPAC name is methyl 3-[3-[3-[3-(imidazo[1,2-a]pyridine-3-carbonylamino)-4-methylphenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]sulfanylpropanoate.

Molecular Properties

• Compound Name: methyl 3-[3-[3-[3-(imidazo[1,2-a]pyridine-3-carbonylamino)-4-methylphenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]sulfanylpropanoate
• PubChem CID: 139515275
• Molecular Formula: C24H24N6O4S
• Molecular Weight: 492.56 g/mol
• Exact Mass: 492.16
• IUPAC Name: methyl 3-[3-[3-[3-(imidazo[1,2-a]pyridine-3-carbonylamino)-4-methylphenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]sulfanylpropanoate
• SMILES: COC(=O)CCSN1CC(c2nc(-c3ccc(C)c(NC(=O)c4cnc5ccccn45)c3)no2)C1
• InChI: InChI=1S/C24H24N6O4S/c1-15-6-7-16(11-18(15)26-23(32)19-12-25-20-5-3-4-9-30(19)20)22-27-24(34-28-22)17-13-29(14-17)35-10-8-21(31)33-2/h3-7,9,11-12,17H,8,10,13-14H2,1-2H3,(H,26,32)
• InChIKey: XMYBFTQDCVOIQT-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 114.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.56
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[3-[3-(imidazo[1,2-a]pyridine-3-carbonylamino)-4-methylphenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]sulfanylpropanoate?

The IUPAC name of methyl 3-[3-[3-[3-(imidazo[1,2-a]pyridine-3-carbonylamino)-4-methylphenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]sulfanylpropanoate (CID 139515275) is methyl 3-[3-[3-[3-(imidazo[1,2-a]pyridine-3-carbonylamino)-4-methylphenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]sulfanylpropanoate.

What is the SMILES notation for methyl 3-[3-[3-[3-(imidazo[1,2-a]pyridine-3-carbonylamino)-4-methylphenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]sulfanylpropanoate?

The canonical SMILES for methyl 3-[3-[3-[3-(imidazo[1,2-a]pyridine-3-carbonylamino)-4-methylphenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]sulfanylpropanoate is COC(=O)CCSN1CC(c2nc(-c3ccc(C)c(NC(=O)c4cnc5ccccn45)c3)no2)C1.

What is the InChIKey of methyl 3-[3-[3-[3-(imidazo[1,2-a]pyridine-3-carbonylamino)-4-methylphenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]sulfanylpropanoate?

The InChIKey is XMYBFTQDCVOIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O4S/c1-15-6-7-16(11-18(15)26-23(32)19-12-25-20-5-3-4-9-30(19)20)22-27-24(34-28-22)17-13-29(14-17)35-10-8-21(31)33-2/h3-7,9,11-12,17H,8,10,13-14H2,1-2H3,(H,26,32).

What are the key properties of methyl 3-[3-[3-[3-(imidazo[1,2-a]pyridine-3-carbonylamino)-4-methylphenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]sulfanylpropanoate?

methyl 3-[3-[3-[3-(imidazo[1,2-a]pyridine-3-carbonylamino)-4-methylphenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]sulfanylpropanoate has a molecular weight of 492.56 g/mol, XLogP of 3.56, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[3-[3-[3-(imidazo[1,2-a]pyridine-3-carbonylamino)-4-methylphenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]sulfanylpropanoate is sourced from PubChem (CID 139515275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).