(Z)-N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[3-chloro-5-ethoxy-4-(2-phenoxyethoxy)phenyl]-2-cyanoprop-2-enamide

C26H27ClN4O4S — CID 170910657

About (Z)-N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[3-chloro-5-ethoxy-4-(2-phenoxyethoxy)phenyl]-2-cyanoprop-2-enamide

(Z)-N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[3-chloro-5-ethoxy-4-(2-phenoxyethoxy)phenyl]-2-cyanoprop-2-enamide (PubChem CID 170910657) has the molecular formula C26H27ClN4O4S and a molecular weight of 527.05 g/mol. Its IUPAC name is (Z)-N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[3-chloro-5-ethoxy-4-(2-phenoxyethoxy)phenyl]-2-cyanoprop-2-enamide.

Molecular Properties

• Compound Name: (Z)-N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[3-chloro-5-ethoxy-4-(2-phenoxyethoxy)phenyl]-2-cyanoprop-2-enamide
• PubChem CID: 170910657
• Molecular Formula: C26H27ClN4O4S
• Molecular Weight: 527.05 g/mol
• Exact Mass: 526.14
• IUPAC Name: (Z)-N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[3-chloro-5-ethoxy-4-(2-phenoxyethoxy)phenyl]-2-cyanoprop-2-enamide
• SMILES: CCCCc1nnc(NC(=O)/C(C#N)=C\c2cc(Cl)c(OCCOc3ccccc3)c(OCC)c2)s1
• InChI: InChI=1S/C26H27ClN4O4S/c1-3-5-11-23-30-31-26(36-23)29-25(32)19(17-28)14-18-15-21(27)24(22(16-18)33-4-2)35-13-12-34-20-9-7-6-8-10-20/h6-10,14-16H,3-5,11-13H2,1-2H3,(H,29,31,32)/b19-14-
• InChIKey: PHNJAVBEOVNSFL-RGEXLXHISA-N
• XLogP: 5.94
• TPSA: 106.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.05
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'}

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[3-chloro-5-ethoxy-4-(2-phenoxyethoxy)phenyl]-2-cyanoprop-2-enamide?

The IUPAC name of (Z)-N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[3-chloro-5-ethoxy-4-(2-phenoxyethoxy)phenyl]-2-cyanoprop-2-enamide (CID 170910657) is (Z)-N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[3-chloro-5-ethoxy-4-(2-phenoxyethoxy)phenyl]-2-cyanoprop-2-enamide.

What is the SMILES notation for (Z)-N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[3-chloro-5-ethoxy-4-(2-phenoxyethoxy)phenyl]-2-cyanoprop-2-enamide?

The canonical SMILES for (Z)-N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[3-chloro-5-ethoxy-4-(2-phenoxyethoxy)phenyl]-2-cyanoprop-2-enamide is CCCCc1nnc(NC(=O)/C(C#N)=C\c2cc(Cl)c(OCCOc3ccccc3)c(OCC)c2)s1.

What is the InChIKey of (Z)-N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[3-chloro-5-ethoxy-4-(2-phenoxyethoxy)phenyl]-2-cyanoprop-2-enamide?

The InChIKey is PHNJAVBEOVNSFL-RGEXLXHISA-N. The full InChI is InChI=1S/C26H27ClN4O4S/c1-3-5-11-23-30-31-26(36-23)29-25(32)19(17-28)14-18-15-21(27)24(22(16-18)33-4-2)35-13-12-34-20-9-7-6-8-10-20/h6-10,14-16H,3-5,11-13H2,1-2H3,(H,29,31,32)/b19-14-.

What are the key properties of (Z)-N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[3-chloro-5-ethoxy-4-(2-phenoxyethoxy)phenyl]-2-cyanoprop-2-enamide?

(Z)-N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[3-chloro-5-ethoxy-4-(2-phenoxyethoxy)phenyl]-2-cyanoprop-2-enamide has a molecular weight of 527.05 g/mol, XLogP of 5.94, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[3-chloro-5-ethoxy-4-(2-phenoxyethoxy)phenyl]-2-cyanoprop-2-enamide is sourced from PubChem (CID 170910657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).