3-[5-(2-methylcyclopropyl)furan-2-yl]-N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]prop-2-enamide

C21H19N5O2S — CID 4899275

About 3-[5-(2-methylcyclopropyl)furan-2-yl]-N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]prop-2-enamide

3-[5-(2-methylcyclopropyl)furan-2-yl]-N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]prop-2-enamide (PubChem CID 4899275) has the molecular formula C21H19N5O2S and a molecular weight of 405.48 g/mol. Its IUPAC name is 3-[5-(2-methylcyclopropyl)furan-2-yl]-N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-[5-(2-methylcyclopropyl)furan-2-yl]-N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]prop-2-enamide
• PubChem CID: 4899275
• Molecular Formula: C21H19N5O2S
• Molecular Weight: 405.48 g/mol
• Exact Mass: 405.13
• IUPAC Name: 3-[5-(2-methylcyclopropyl)furan-2-yl]-N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]prop-2-enamide
• SMILES: Cc1nnc2sc(-c3cccc(NC(=O)C=Cc4ccc(C5CC5C)o4)c3)nn12
• InChI: InChI=1S/C21H19N5O2S/c1-12-10-17(12)18-8-6-16(28-18)7-9-19(27)22-15-5-3-4-14(11-15)20-25-26-13(2)23-24-21(26)29-20/h3-9,11-12,17H,10H2,1-2H3,(H,22,27)
• InChIKey: QLOVGABZIGYQKE-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 85.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.48
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-methylcyclopropyl)furan-2-yl]-N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]prop-2-enamide?

The IUPAC name of 3-[5-(2-methylcyclopropyl)furan-2-yl]-N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]prop-2-enamide (CID 4899275) is 3-[5-(2-methylcyclopropyl)furan-2-yl]-N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]prop-2-enamide.

What is the SMILES notation for 3-[5-(2-methylcyclopropyl)furan-2-yl]-N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]prop-2-enamide?

The canonical SMILES for 3-[5-(2-methylcyclopropyl)furan-2-yl]-N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]prop-2-enamide is Cc1nnc2sc(-c3cccc(NC(=O)C=Cc4ccc(C5CC5C)o4)c3)nn12.

What is the InChIKey of 3-[5-(2-methylcyclopropyl)furan-2-yl]-N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]prop-2-enamide?

The InChIKey is QLOVGABZIGYQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2S/c1-12-10-17(12)18-8-6-16(28-18)7-9-19(27)22-15-5-3-4-14(11-15)20-25-26-13(2)23-24-21(26)29-20/h3-9,11-12,17H,10H2,1-2H3,(H,22,27).

What are the key properties of 3-[5-(2-methylcyclopropyl)furan-2-yl]-N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]prop-2-enamide?

3-[5-(2-methylcyclopropyl)furan-2-yl]-N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]prop-2-enamide has a molecular weight of 405.48 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(2-methylcyclopropyl)furan-2-yl]-N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 4899275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).