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

C26H27ClN4O4S — CID 170910382

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

(Z)-N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[4-[2-(4-chloro-3-methylphenoxy)ethoxy]-3-methoxyphenyl]-2-cyanoprop-2-enamide (PubChem CID 170910382) 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-[4-[2-(4-chloro-3-methylphenoxy)ethoxy]-3-methoxyphenyl]-2-cyanoprop-2-enamide.

Molecular Properties

• Compound Name: (Z)-N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[4-[2-(4-chloro-3-methylphenoxy)ethoxy]-3-methoxyphenyl]-2-cyanoprop-2-enamide
• PubChem CID: 170910382
• 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-[4-[2-(4-chloro-3-methylphenoxy)ethoxy]-3-methoxyphenyl]-2-cyanoprop-2-enamide
• SMILES: CCCCc1nnc(NC(=O)/C(C#N)=C\c2ccc(OCCOc3ccc(Cl)c(C)c3)c(OC)c2)s1
• InChI: InChI=1S/C26H27ClN4O4S/c1-4-5-6-24-30-31-26(36-24)29-25(32)19(16-28)14-18-7-10-22(23(15-18)33-3)35-12-11-34-20-8-9-21(27)17(2)13-20/h7-10,13-15H,4-6,11-12H2,1-3H3,(H,29,31,32)/b19-14-
• InChIKey: HULRYQJLVFOOBV-RGEXLXHISA-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 (Z)-N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[4-[2-(4-chloro-3-methylphenoxy)ethoxy]-3-methoxyphenyl]-2-cyanoprop-2-enamide?

The IUPAC name of (Z)-N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[4-[2-(4-chloro-3-methylphenoxy)ethoxy]-3-methoxyphenyl]-2-cyanoprop-2-enamide (CID 170910382) is (Z)-N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[4-[2-(4-chloro-3-methylphenoxy)ethoxy]-3-methoxyphenyl]-2-cyanoprop-2-enamide.

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

The canonical SMILES for (Z)-N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[4-[2-(4-chloro-3-methylphenoxy)ethoxy]-3-methoxyphenyl]-2-cyanoprop-2-enamide is CCCCc1nnc(NC(=O)/C(C#N)=C\c2ccc(OCCOc3ccc(Cl)c(C)c3)c(OC)c2)s1.

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

The InChIKey is HULRYQJLVFOOBV-RGEXLXHISA-N. The full InChI is InChI=1S/C26H27ClN4O4S/c1-4-5-6-24-30-31-26(36-24)29-25(32)19(16-28)14-18-7-10-22(23(15-18)33-3)35-12-11-34-20-8-9-21(27)17(2)13-20/h7-10,13-15H,4-6,11-12H2,1-3H3,(H,29,31,32)/b19-14-.

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

(Z)-N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[4-[2-(4-chloro-3-methylphenoxy)ethoxy]-3-methoxyphenyl]-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 (Z)-N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[4-[2-(4-chloro-3-methylphenoxy)ethoxy]-3-methoxyphenyl]-2-cyanoprop-2-enamide is sourced from PubChem (CID 170910382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).