methyl 6-[methyl-[methyl(dimethylidene)-λ6-sulfanyl]amino]-4-[5-(2-methyl-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]pyridine-2-carboxylate

C23H28N4O3S — CID 123860703

About methyl 6-[methyl-[methyl(dimethylidene)-λ6-sulfanyl]amino]-4-[5-(2-methyl-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]pyridine-2-carboxylate

methyl 6-[methyl-[methyl(dimethylidene)-λ6-sulfanyl]amino]-4-[5-(2-methyl-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]pyridine-2-carboxylate (PubChem CID 123860703) has the molecular formula C23H28N4O3S and a molecular weight of 440.57 g/mol. Its IUPAC name is methyl 6-[methyl-[methyl(dimethylidene)-λ6-sulfanyl]amino]-4-[5-(2-methyl-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[methyl-[methyl(dimethylidene)-λ6-sulfanyl]amino]-4-[5-(2-methyl-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]pyridine-2-carboxylate
• PubChem CID: 123860703
• Molecular Formula: C23H28N4O3S
• Molecular Weight: 440.57 g/mol
• Exact Mass: 440.19
• IUPAC Name: methyl 6-[methyl-[methyl(dimethylidene)-λ6-sulfanyl]amino]-4-[5-(2-methyl-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]pyridine-2-carboxylate
• SMILES: C=S(=C)(C)N(C)c1cc(-c2nnc(C(C)(C)Cc3ccccc3)o2)cc(C(=O)OC)n1
• InChI: InChI=1S/C23H28N4O3S/c1-23(2,15-16-11-9-8-10-12-16)22-26-25-20(30-22)17-13-18(21(28)29-4)24-19(14-17)27(3)31(5,6)7/h8-14H,5-6,15H2,1-4,7H3
• InChIKey: SDEOEAAVVPXUPN-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 81.35 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.57
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 6-[methyl-[methyl(dimethylidene)-λ6-sulfanyl]amino]-4-[5-(2-methyl-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]pyridine-2-carboxylate?

The IUPAC name of methyl 6-[methyl-[methyl(dimethylidene)-λ6-sulfanyl]amino]-4-[5-(2-methyl-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]pyridine-2-carboxylate (CID 123860703) is methyl 6-[methyl-[methyl(dimethylidene)-λ6-sulfanyl]amino]-4-[5-(2-methyl-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]pyridine-2-carboxylate.

What is the SMILES notation for methyl 6-[methyl-[methyl(dimethylidene)-λ6-sulfanyl]amino]-4-[5-(2-methyl-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]pyridine-2-carboxylate?

The canonical SMILES for methyl 6-[methyl-[methyl(dimethylidene)-λ6-sulfanyl]amino]-4-[5-(2-methyl-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]pyridine-2-carboxylate is C=S(=C)(C)N(C)c1cc(-c2nnc(C(C)(C)Cc3ccccc3)o2)cc(C(=O)OC)n1.

What is the InChIKey of methyl 6-[methyl-[methyl(dimethylidene)-λ6-sulfanyl]amino]-4-[5-(2-methyl-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]pyridine-2-carboxylate?

The InChIKey is SDEOEAAVVPXUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3S/c1-23(2,15-16-11-9-8-10-12-16)22-26-25-20(30-22)17-13-18(21(28)29-4)24-19(14-17)27(3)31(5,6)7/h8-14H,5-6,15H2,1-4,7H3.

What are the key properties of methyl 6-[methyl-[methyl(dimethylidene)-λ6-sulfanyl]amino]-4-[5-(2-methyl-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]pyridine-2-carboxylate?

methyl 6-[methyl-[methyl(dimethylidene)-λ6-sulfanyl]amino]-4-[5-(2-methyl-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]pyridine-2-carboxylate has a molecular weight of 440.57 g/mol, XLogP of 4.09, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[methyl-[methyl(dimethylidene)-λ6-sulfanyl]amino]-4-[5-(2-methyl-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]pyridine-2-carboxylate is sourced from PubChem (CID 123860703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).