2-cyano-3-[4-[(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide

C21H17N7O3S2 — CID 171333600

About 2-cyano-3-[4-[(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide

2-cyano-3-[4-[(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide (PubChem CID 171333600) has the molecular formula C21H17N7O3S2 and a molecular weight of 479.55 g/mol. Its IUPAC name is 2-cyano-3-[4-[(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide.

Molecular Properties

• Compound Name: 2-cyano-3-[4-[(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide
• PubChem CID: 171333600
• Molecular Formula: C21H17N7O3S2
• Molecular Weight: 479.55 g/mol
• Exact Mass: 479.08
• IUPAC Name: 2-cyano-3-[4-[(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide
• SMILES: CCCc1nn2c(=O)cc(COc3ccc(C=C(C#N)C(=O)Nc4nncs4)cc3)nc2s1
• InChI: InChI=1S/C21H17N7O3S2/c1-2-3-17-27-28-18(29)9-15(24-21(28)33-17)11-31-16-6-4-13(5-7-16)8-14(10-22)19(30)25-20-26-23-12-32-20/h4-9,12H,2-3,11H2,1H3,(H,25,26,30)
• InChIKey: AMDFTEDBNVCDDK-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 135.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.55
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[4-[(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide?

The IUPAC name of 2-cyano-3-[4-[(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide (CID 171333600) is 2-cyano-3-[4-[(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide.

What is the SMILES notation for 2-cyano-3-[4-[(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide?

The canonical SMILES for 2-cyano-3-[4-[(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide is CCCc1nn2c(=O)cc(COc3ccc(C=C(C#N)C(=O)Nc4nncs4)cc3)nc2s1.

What is the InChIKey of 2-cyano-3-[4-[(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide?

The InChIKey is AMDFTEDBNVCDDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N7O3S2/c1-2-3-17-27-28-18(29)9-15(24-21(28)33-17)11-31-16-6-4-13(5-7-16)8-14(10-22)19(30)25-20-26-23-12-32-20/h4-9,12H,2-3,11H2,1H3,(H,25,26,30).

What are the key properties of 2-cyano-3-[4-[(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide?

2-cyano-3-[4-[(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide has a molecular weight of 479.55 g/mol, XLogP of 3.08, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-3-[4-[(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 171333600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).