(E)-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide

C23H30N4O3S2 — CID 19227220

About (E)-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide

(E)-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide (PubChem CID 19227220) has the molecular formula C23H30N4O3S2 and a molecular weight of 474.65 g/mol. Its IUPAC name is (E)-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
• PubChem CID: 19227220
• Molecular Formula: C23H30N4O3S2
• Molecular Weight: 474.65 g/mol
• Exact Mass: 474.18
• IUPAC Name: (E)-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
• SMILES: CCCCCCOc1ccc(/C=C(\C#N)C(=O)Nc2nnc(SCCCC)s2)cc1OC
• InChI: InChI=1S/C23H30N4O3S2/c1-4-6-8-9-12-30-19-11-10-17(15-20(19)29-3)14-18(16-24)21(28)25-22-26-27-23(32-22)31-13-7-5-2/h10-11,14-15H,4-9,12-13H2,1-3H3,(H,25,26,28)/b18-14+
• InChIKey: XIMPCXBENOGLHD-NBVRZTHBSA-N
• XLogP: 5.94
• TPSA: 97.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.65
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 (E)-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide?

The IUPAC name of (E)-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide (CID 19227220) is (E)-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide.

What is the SMILES notation for (E)-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide?

The canonical SMILES for (E)-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide is CCCCCCOc1ccc(/C=C(\C#N)C(=O)Nc2nnc(SCCCC)s2)cc1OC.

What is the InChIKey of (E)-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide?

The InChIKey is XIMPCXBENOGLHD-NBVRZTHBSA-N. The full InChI is InChI=1S/C23H30N4O3S2/c1-4-6-8-9-12-30-19-11-10-17(15-20(19)29-3)14-18(16-24)21(28)25-22-26-27-23(32-22)31-13-7-5-2/h10-11,14-15H,4-9,12-13H2,1-3H3,(H,25,26,28)/b18-14+.

What are the key properties of (E)-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide?

(E)-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide has a molecular weight of 474.65 g/mol, XLogP of 5.94, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 19227220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).