(Z)-2-cyano-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enamide

C23H21N5O4S — CID 170918850

About (Z)-2-cyano-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enamide

(Z)-2-cyano-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enamide (PubChem CID 170918850) has the molecular formula C23H21N5O4S and a molecular weight of 463.52 g/mol. Its IUPAC name is (Z)-2-cyano-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enamide
• PubChem CID: 170918850
• Molecular Formula: C23H21N5O4S
• Molecular Weight: 463.52 g/mol
• Exact Mass: 463.13
• IUPAC Name: (Z)-2-cyano-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enamide
• SMILES: Cc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C(/C#N)C(=O)Nc2nnc(C3CCCCC3)s2)o1
• InChI: InChI=1S/C23H21N5O4S/c1-14-7-8-17(28(30)31)12-19(14)20-10-9-18(32-20)11-16(13-24)21(29)25-23-27-26-22(33-23)15-5-3-2-4-6-15/h7-12,15H,2-6H2,1H3,(H,25,27,29)/b16-11-
• InChIKey: LUCMSXIUTKGZEO-WJDWOHSUSA-N
• XLogP: 5.61
• TPSA: 134.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.52
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enamide?

The IUPAC name of (Z)-2-cyano-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enamide (CID 170918850) is (Z)-2-cyano-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enamide.

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

The canonical SMILES for (Z)-2-cyano-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enamide is Cc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C(/C#N)C(=O)Nc2nnc(C3CCCCC3)s2)o1.

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

The InChIKey is LUCMSXIUTKGZEO-WJDWOHSUSA-N. The full InChI is InChI=1S/C23H21N5O4S/c1-14-7-8-17(28(30)31)12-19(14)20-10-9-18(32-20)11-16(13-24)21(29)25-23-27-26-22(33-23)15-5-3-2-4-6-15/h7-12,15H,2-6H2,1H3,(H,25,27,29)/b16-11-.

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

(Z)-2-cyano-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enamide has a molecular weight of 463.52 g/mol, XLogP of 5.61, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-cyano-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 170918850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).