(Z)-2-cyano-3-[3-methoxy-4-(2-phenoxyethoxy)phenyl]-N-[5-(2-methylpropylsulfonyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide

C25H26N4O6S2 — CID 170914495

About (Z)-2-cyano-3-[3-methoxy-4-(2-phenoxyethoxy)phenyl]-N-[5-(2-methylpropylsulfonyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide

(Z)-2-cyano-3-[3-methoxy-4-(2-phenoxyethoxy)phenyl]-N-[5-(2-methylpropylsulfonyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide (PubChem CID 170914495) has the molecular formula C25H26N4O6S2 and a molecular weight of 542.64 g/mol. Its IUPAC name is (Z)-2-cyano-3-[3-methoxy-4-(2-phenoxyethoxy)phenyl]-N-[5-(2-methylpropylsulfonyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-3-[3-methoxy-4-(2-phenoxyethoxy)phenyl]-N-[5-(2-methylpropylsulfonyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
• PubChem CID: 170914495
• Molecular Formula: C25H26N4O6S2
• Molecular Weight: 542.64 g/mol
• Exact Mass: 542.13
• IUPAC Name: (Z)-2-cyano-3-[3-methoxy-4-(2-phenoxyethoxy)phenyl]-N-[5-(2-methylpropylsulfonyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
• SMILES: COc1cc(/C=C(/C#N)C(=O)Nc2nnc(S(=O)(=O)CC(C)C)s2)ccc1OCCOc1ccccc1
• InChI: InChI=1S/C25H26N4O6S2/c1-17(2)16-37(31,32)25-29-28-24(36-25)27-23(30)19(15-26)13-18-9-10-21(22(14-18)33-3)35-12-11-34-20-7-5-4-6-8-20/h4-10,13-14,17H,11-12,16H2,1-3H3,(H,27,28,30)/b19-13-
• InChIKey: JFWUXTGBTAEEMN-UYRXBGFRSA-N
• XLogP: 3.98
• TPSA: 140.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.64
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[3-methoxy-4-(2-phenoxyethoxy)phenyl]-N-[5-(2-methylpropylsulfonyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide?

The IUPAC name of (Z)-2-cyano-3-[3-methoxy-4-(2-phenoxyethoxy)phenyl]-N-[5-(2-methylpropylsulfonyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide (CID 170914495) is (Z)-2-cyano-3-[3-methoxy-4-(2-phenoxyethoxy)phenyl]-N-[5-(2-methylpropylsulfonyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide.

What is the SMILES notation for (Z)-2-cyano-3-[3-methoxy-4-(2-phenoxyethoxy)phenyl]-N-[5-(2-methylpropylsulfonyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide?

The canonical SMILES for (Z)-2-cyano-3-[3-methoxy-4-(2-phenoxyethoxy)phenyl]-N-[5-(2-methylpropylsulfonyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide is COc1cc(/C=C(/C#N)C(=O)Nc2nnc(S(=O)(=O)CC(C)C)s2)ccc1OCCOc1ccccc1.

What is the InChIKey of (Z)-2-cyano-3-[3-methoxy-4-(2-phenoxyethoxy)phenyl]-N-[5-(2-methylpropylsulfonyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide?

The InChIKey is JFWUXTGBTAEEMN-UYRXBGFRSA-N. The full InChI is InChI=1S/C25H26N4O6S2/c1-17(2)16-37(31,32)25-29-28-24(36-25)27-23(30)19(15-26)13-18-9-10-21(22(14-18)33-3)35-12-11-34-20-7-5-4-6-8-20/h4-10,13-14,17H,11-12,16H2,1-3H3,(H,27,28,30)/b19-13-.

What are the key properties of (Z)-2-cyano-3-[3-methoxy-4-(2-phenoxyethoxy)phenyl]-N-[5-(2-methylpropylsulfonyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide?

(Z)-2-cyano-3-[3-methoxy-4-(2-phenoxyethoxy)phenyl]-N-[5-(2-methylpropylsulfonyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide has a molecular weight of 542.64 g/mol, XLogP of 3.98, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-cyano-3-[3-methoxy-4-(2-phenoxyethoxy)phenyl]-N-[5-(2-methylpropylsulfonyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 170914495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).