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

C25H25ClN4O4S — CID 170910589

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

(Z)-N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[3-chloro-5-methoxy-4-(2-phenoxyethoxy)phenyl]-2-cyanoprop-2-enamide (PubChem CID 170910589) has the molecular formula C25H25ClN4O4S and a molecular weight of 513.02 g/mol. Its IUPAC name is (Z)-N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[3-chloro-5-methoxy-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-methoxy-4-(2-phenoxyethoxy)phenyl]-2-cyanoprop-2-enamide
• PubChem CID: 170910589
• Molecular Formula: C25H25ClN4O4S
• Molecular Weight: 513.02 g/mol
• Exact Mass: 512.13
• IUPAC Name: (Z)-N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[3-chloro-5-methoxy-4-(2-phenoxyethoxy)phenyl]-2-cyanoprop-2-enamide
• SMILES: CCCCc1nnc(NC(=O)/C(C#N)=C\c2cc(Cl)c(OCCOc3ccccc3)c(OC)c2)s1
• InChI: InChI=1S/C25H25ClN4O4S/c1-3-4-10-22-29-30-25(35-22)28-24(31)18(16-27)13-17-14-20(26)23(21(15-17)32-2)34-12-11-33-19-8-6-5-7-9-19/h5-9,13-15H,3-4,10-12H2,1-2H3,(H,28,30,31)/b18-13-
• InChIKey: MTYUKBKNJXETOB-AQTBWJFISA-N
• XLogP: 5.55
• TPSA: 106.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.02
LogP ≤ 5	5.55
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-methoxy-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-methoxy-4-(2-phenoxyethoxy)phenyl]-2-cyanoprop-2-enamide (CID 170910589) is (Z)-N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[3-chloro-5-methoxy-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-methoxy-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-methoxy-4-(2-phenoxyethoxy)phenyl]-2-cyanoprop-2-enamide is CCCCc1nnc(NC(=O)/C(C#N)=C\c2cc(Cl)c(OCCOc3ccccc3)c(OC)c2)s1.

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

The InChIKey is MTYUKBKNJXETOB-AQTBWJFISA-N. The full InChI is InChI=1S/C25H25ClN4O4S/c1-3-4-10-22-29-30-25(35-22)28-24(31)18(16-27)13-17-14-20(26)23(21(15-17)32-2)34-12-11-33-19-8-6-5-7-9-19/h5-9,13-15H,3-4,10-12H2,1-2H3,(H,28,30,31)/b18-13-.

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

(Z)-N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[3-chloro-5-methoxy-4-(2-phenoxyethoxy)phenyl]-2-cyanoprop-2-enamide has a molecular weight of 513.02 g/mol, XLogP of 5.55, 12 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-methoxy-4-(2-phenoxyethoxy)phenyl]-2-cyanoprop-2-enamide is sourced from PubChem (CID 170910589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).