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

C22H19N7O3S2 — CID 170910557

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

(Z)-2-cyano-3-[4-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (PubChem CID 170910557) has the molecular formula C22H19N7O3S2 and a molecular weight of 493.57 g/mol. Its IUPAC name is (Z)-2-cyano-3-[4-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-3-[4-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
• PubChem CID: 170910557
• Molecular Formula: C22H19N7O3S2
• Molecular Weight: 493.57 g/mol
• Exact Mass: 493.10
• IUPAC Name: (Z)-2-cyano-3-[4-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
• SMILES: CCCc1nnc(NC(=O)/C(C#N)=C\c2ccc(OCc3cc(=O)n4nc(C)sc4n3)cc2)s1
• InChI: InChI=1S/C22H19N7O3S2/c1-3-4-18-26-27-21(34-18)25-20(31)15(11-23)9-14-5-7-17(8-6-14)32-12-16-10-19(30)29-22(24-16)33-13(2)28-29/h5-10H,3-4,12H2,1-2H3,(H,25,27,31)/b15-9-
• InChIKey: ANCUBFZWQXSRQW-DHDCSXOGSA-N
• XLogP: 3.39
• TPSA: 135.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.57
LogP ≤ 5	3.39
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 (Z)-2-cyano-3-[4-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?

The IUPAC name of (Z)-2-cyano-3-[4-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (CID 170910557) is (Z)-2-cyano-3-[4-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

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

The canonical SMILES for (Z)-2-cyano-3-[4-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is CCCc1nnc(NC(=O)/C(C#N)=C\c2ccc(OCc3cc(=O)n4nc(C)sc4n3)cc2)s1.

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

The InChIKey is ANCUBFZWQXSRQW-DHDCSXOGSA-N. The full InChI is InChI=1S/C22H19N7O3S2/c1-3-4-18-26-27-21(34-18)25-20(31)15(11-23)9-14-5-7-17(8-6-14)32-12-16-10-19(30)29-22(24-16)33-13(2)28-29/h5-10H,3-4,12H2,1-2H3,(H,25,27,31)/b15-9-.

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

(Z)-2-cyano-3-[4-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide has a molecular weight of 493.57 g/mol, XLogP of 3.39, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-cyano-3-[4-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 170910557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).