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

C26H27ClN4O5S — CID 170910660

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

(Z)-N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[3-chloro-5-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enamide (PubChem CID 170910660) has the molecular formula C26H27ClN4O5S and a molecular weight of 543.05 g/mol. Its IUPAC name is (Z)-N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[3-chloro-5-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]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-(4-methoxyphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enamide
• PubChem CID: 170910660
• Molecular Formula: C26H27ClN4O5S
• Molecular Weight: 543.05 g/mol
• Exact Mass: 542.14
• IUPAC Name: (Z)-N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[3-chloro-5-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enamide
• SMILES: CCCCc1nnc(NC(=O)/C(C#N)=C\c2cc(Cl)c(OCCOc3ccc(OC)cc3)c(OC)c2)s1
• InChI: InChI=1S/C26H27ClN4O5S/c1-4-5-6-23-30-31-26(37-23)29-25(32)18(16-28)13-17-14-21(27)24(22(15-17)34-3)36-12-11-35-20-9-7-19(33-2)8-10-20/h7-10,13-15H,4-6,11-12H2,1-3H3,(H,29,31,32)/b18-13-
• InChIKey: WMPDHMKXXBWQAI-AQTBWJFISA-N
• XLogP: 5.55
• TPSA: 115.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.05
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-(4-methoxyphenoxy)ethoxy]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-(4-methoxyphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enamide (CID 170910660) is (Z)-N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[3-chloro-5-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]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-(4-methoxyphenoxy)ethoxy]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-(4-methoxyphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enamide is CCCCc1nnc(NC(=O)/C(C#N)=C\c2cc(Cl)c(OCCOc3ccc(OC)cc3)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-(4-methoxyphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enamide?

The InChIKey is WMPDHMKXXBWQAI-AQTBWJFISA-N. The full InChI is InChI=1S/C26H27ClN4O5S/c1-4-5-6-23-30-31-26(37-23)29-25(32)18(16-28)13-17-14-21(27)24(22(15-17)34-3)36-12-11-35-20-9-7-19(33-2)8-10-20/h7-10,13-15H,4-6,11-12H2,1-3H3,(H,29,31,32)/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-(4-methoxyphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enamide?

(Z)-N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[3-chloro-5-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enamide has a molecular weight of 543.05 g/mol, XLogP of 5.55, 13 rotatable bonds, 1 hydrogen bond donors, and 9 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-(4-methoxyphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enamide is sourced from PubChem (CID 170910660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).