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

C26H27ClN4O4S — CID 171331416

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

N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[3-chloro-5-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enamide (PubChem CID 171331416) has the molecular formula C26H27ClN4O4S and a molecular weight of 527.05 g/mol. Its IUPAC name is N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[3-chloro-5-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enamide.

Molecular Properties

• Compound Name: N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[3-chloro-5-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enamide
• PubChem CID: 171331416
• Molecular Formula: C26H27ClN4O4S
• Molecular Weight: 527.05 g/mol
• Exact Mass: 526.14
• IUPAC Name: N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[3-chloro-5-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enamide
• SMILES: CCCCc1nnc(NC(=O)C(C#N)=Cc2cc(Cl)c(OCCOc3cccc(C)c3)c(OC)c2)s1
• InChI: InChI=1S/C26H27ClN4O4S/c1-4-5-9-23-30-31-26(36-23)29-25(32)19(16-28)13-18-14-21(27)24(22(15-18)33-3)35-11-10-34-20-8-6-7-17(2)12-20/h6-8,12-15H,4-5,9-11H2,1-3H3,(H,29,31,32)
• InChIKey: QYKBUDOUJZPBCU-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 106.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.05
LogP ≤ 5	5.85
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 N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[3-chloro-5-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enamide?

The IUPAC name of N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[3-chloro-5-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enamide (CID 171331416) is N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[3-chloro-5-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enamide.

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

The canonical SMILES for N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[3-chloro-5-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enamide is CCCCc1nnc(NC(=O)C(C#N)=Cc2cc(Cl)c(OCCOc3cccc(C)c3)c(OC)c2)s1.

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

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

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

N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[3-chloro-5-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enamide has a molecular weight of 527.05 g/mol, XLogP of 5.85, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[3-chloro-5-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enamide is sourced from PubChem (CID 171331416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).