N-(3,5-dimethylphenyl)-3-[3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide

C21H20N6O3S — CID 71296643

About N-(3,5-dimethylphenyl)-3-[3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide

N-(3,5-dimethylphenyl)-3-[3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide (PubChem CID 71296643) has the molecular formula C21H20N6O3S and a molecular weight of 436.50 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-3-[3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide.

Molecular Properties

• Compound Name: N-(3,5-dimethylphenyl)-3-[3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
• PubChem CID: 71296643
• Molecular Formula: C21H20N6O3S
• Molecular Weight: 436.50 g/mol
• Exact Mass: 436.13
• IUPAC Name: N-(3,5-dimethylphenyl)-3-[3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
• SMILES: Cc1cc(C)cc(NC(=O)CCc2nc(CSc3nnc(-c4ccncc4)o3)no2)c1
• InChI: InChI=1S/C21H20N6O3S/c1-13-9-14(2)11-16(10-13)23-18(28)3-4-19-24-17(27-30-19)12-31-21-26-25-20(29-21)15-5-7-22-8-6-15/h5-11H,3-4,12H2,1-2H3,(H,23,28)
• InChIKey: ZJQATNCVNVBTET-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 119.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.50
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-3-[3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide?

The IUPAC name of N-(3,5-dimethylphenyl)-3-[3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide (CID 71296643) is N-(3,5-dimethylphenyl)-3-[3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide.

What is the SMILES notation for N-(3,5-dimethylphenyl)-3-[3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide?

The canonical SMILES for N-(3,5-dimethylphenyl)-3-[3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide is Cc1cc(C)cc(NC(=O)CCc2nc(CSc3nnc(-c4ccncc4)o3)no2)c1.

What is the InChIKey of N-(3,5-dimethylphenyl)-3-[3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide?

The InChIKey is ZJQATNCVNVBTET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O3S/c1-13-9-14(2)11-16(10-13)23-18(28)3-4-19-24-17(27-30-19)12-31-21-26-25-20(29-21)15-5-7-22-8-6-15/h5-11H,3-4,12H2,1-2H3,(H,23,28).

What are the key properties of N-(3,5-dimethylphenyl)-3-[3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide?

N-(3,5-dimethylphenyl)-3-[3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide has a molecular weight of 436.50 g/mol, XLogP of 4.00, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,5-dimethylphenyl)-3-[3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide is sourced from PubChem (CID 71296643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).