(Z)-2-cyano-3-[4-[2-(4-methylphenoxy)ethoxy]phenyl]-N-(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide

C24H24N4O5S2 — CID 170911536

About (Z)-2-cyano-3-[4-[2-(4-methylphenoxy)ethoxy]phenyl]-N-(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide

(Z)-2-cyano-3-[4-[2-(4-methylphenoxy)ethoxy]phenyl]-N-(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide (PubChem CID 170911536) has the molecular formula C24H24N4O5S2 and a molecular weight of 512.61 g/mol. Its IUPAC name is (Z)-2-cyano-3-[4-[2-(4-methylphenoxy)ethoxy]phenyl]-N-(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-3-[4-[2-(4-methylphenoxy)ethoxy]phenyl]-N-(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
• PubChem CID: 170911536
• Molecular Formula: C24H24N4O5S2
• Molecular Weight: 512.61 g/mol
• Exact Mass: 512.12
• IUPAC Name: (Z)-2-cyano-3-[4-[2-(4-methylphenoxy)ethoxy]phenyl]-N-(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
• SMILES: Cc1ccc(OCCOc2ccc(/C=C(/C#N)C(=O)Nc3nc(S(=O)(=O)C(C)C)ns3)cc2)cc1
• InChI: InChI=1S/C24H24N4O5S2/c1-16(2)35(30,31)24-27-23(34-28-24)26-22(29)19(15-25)14-18-6-10-21(11-7-18)33-13-12-32-20-8-4-17(3)5-9-20/h4-11,14,16H,12-13H2,1-3H3,(H,26,27,28,29)/b19-14-
• InChIKey: YAHOKWWNYXEVKO-RGEXLXHISA-N
• XLogP: 4.03
• TPSA: 131.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.61
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(4-methylphenoxy)ethoxy]phenyl]-N-(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide?

The IUPAC name of (Z)-2-cyano-3-[4-[2-(4-methylphenoxy)ethoxy]phenyl]-N-(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide (CID 170911536) is (Z)-2-cyano-3-[4-[2-(4-methylphenoxy)ethoxy]phenyl]-N-(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide.

What is the SMILES notation for (Z)-2-cyano-3-[4-[2-(4-methylphenoxy)ethoxy]phenyl]-N-(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide?

The canonical SMILES for (Z)-2-cyano-3-[4-[2-(4-methylphenoxy)ethoxy]phenyl]-N-(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide is Cc1ccc(OCCOc2ccc(/C=C(/C#N)C(=O)Nc3nc(S(=O)(=O)C(C)C)ns3)cc2)cc1.

What is the InChIKey of (Z)-2-cyano-3-[4-[2-(4-methylphenoxy)ethoxy]phenyl]-N-(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide?

The InChIKey is YAHOKWWNYXEVKO-RGEXLXHISA-N. The full InChI is InChI=1S/C24H24N4O5S2/c1-16(2)35(30,31)24-27-23(34-28-24)26-22(29)19(15-25)14-18-6-10-21(11-7-18)33-13-12-32-20-8-4-17(3)5-9-20/h4-11,14,16H,12-13H2,1-3H3,(H,26,27,28,29)/b19-14-.

What are the key properties of (Z)-2-cyano-3-[4-[2-(4-methylphenoxy)ethoxy]phenyl]-N-(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide?

(Z)-2-cyano-3-[4-[2-(4-methylphenoxy)ethoxy]phenyl]-N-(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide has a molecular weight of 512.61 g/mol, XLogP of 4.03, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-cyano-3-[4-[2-(4-methylphenoxy)ethoxy]phenyl]-N-(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide is sourced from PubChem (CID 170911536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).