(Z)-2-cyano-3-(5-cyclohexylsulfanylfuran-2-yl)-N-[5-(1-phenylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide

C25H26N4O2S2 — CID 170918465

About (Z)-2-cyano-3-(5-cyclohexylsulfanylfuran-2-yl)-N-[5-(1-phenylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide

(Z)-2-cyano-3-(5-cyclohexylsulfanylfuran-2-yl)-N-[5-(1-phenylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide (PubChem CID 170918465) has the molecular formula C25H26N4O2S2 and a molecular weight of 478.64 g/mol. Its IUPAC name is (Z)-2-cyano-3-(5-cyclohexylsulfanylfuran-2-yl)-N-[5-(1-phenylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-3-(5-cyclohexylsulfanylfuran-2-yl)-N-[5-(1-phenylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
• PubChem CID: 170918465
• Molecular Formula: C25H26N4O2S2
• Molecular Weight: 478.64 g/mol
• Exact Mass: 478.15
• IUPAC Name: (Z)-2-cyano-3-(5-cyclohexylsulfanylfuran-2-yl)-N-[5-(1-phenylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
• SMILES: CCC(c1ccccc1)c1nnc(NC(=O)/C(C#N)=C\c2ccc(SC3CCCCC3)o2)s1
• InChI: InChI=1S/C25H26N4O2S2/c1-2-21(17-9-5-3-6-10-17)24-28-29-25(33-24)27-23(30)18(16-26)15-19-13-14-22(31-19)32-20-11-7-4-8-12-20/h3,5-6,9-10,13-15,20-21H,2,4,7-8,11-12H2,1H3,(H,27,29,30)/b18-15-
• InChIKey: VXYPUJINUNKGKZ-SDXDJHTJSA-N
• XLogP: 6.64
• TPSA: 91.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.64
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(5-cyclohexylsulfanylfuran-2-yl)-N-[5-(1-phenylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide?

The IUPAC name of (Z)-2-cyano-3-(5-cyclohexylsulfanylfuran-2-yl)-N-[5-(1-phenylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide (CID 170918465) is (Z)-2-cyano-3-(5-cyclohexylsulfanylfuran-2-yl)-N-[5-(1-phenylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide.

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

The canonical SMILES for (Z)-2-cyano-3-(5-cyclohexylsulfanylfuran-2-yl)-N-[5-(1-phenylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide is CCC(c1ccccc1)c1nnc(NC(=O)/C(C#N)=C\c2ccc(SC3CCCCC3)o2)s1.

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

The InChIKey is VXYPUJINUNKGKZ-SDXDJHTJSA-N. The full InChI is InChI=1S/C25H26N4O2S2/c1-2-21(17-9-5-3-6-10-17)24-28-29-25(33-24)27-23(30)18(16-26)15-19-13-14-22(31-19)32-20-11-7-4-8-12-20/h3,5-6,9-10,13-15,20-21H,2,4,7-8,11-12H2,1H3,(H,27,29,30)/b18-15-.

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

(Z)-2-cyano-3-(5-cyclohexylsulfanylfuran-2-yl)-N-[5-(1-phenylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide has a molecular weight of 478.64 g/mol, XLogP of 6.64, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-cyano-3-(5-cyclohexylsulfanylfuran-2-yl)-N-[5-(1-phenylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 170918465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).