(Z)-2-cyano-3-[4-[2-(3-ethyl-5-methylphenoxy)ethoxy]-3-methoxyphenyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide

C27H30N4O4S — CID 170916440

About (Z)-2-cyano-3-[4-[2-(3-ethyl-5-methylphenoxy)ethoxy]-3-methoxyphenyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide

(Z)-2-cyano-3-[4-[2-(3-ethyl-5-methylphenoxy)ethoxy]-3-methoxyphenyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide (PubChem CID 170916440) has the molecular formula C27H30N4O4S and a molecular weight of 506.63 g/mol. Its IUPAC name is (Z)-2-cyano-3-[4-[2-(3-ethyl-5-methylphenoxy)ethoxy]-3-methoxyphenyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-3-[4-[2-(3-ethyl-5-methylphenoxy)ethoxy]-3-methoxyphenyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
• PubChem CID: 170916440
• Molecular Formula: C27H30N4O4S
• Molecular Weight: 506.63 g/mol
• Exact Mass: 506.20
• IUPAC Name: (Z)-2-cyano-3-[4-[2-(3-ethyl-5-methylphenoxy)ethoxy]-3-methoxyphenyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
• SMILES: CCc1cc(C)cc(OCCOc2ccc(/C=C(/C#N)C(=O)Nc3nnc(C(C)C)s3)cc2OC)c1
• InChI: InChI=1S/C27H30N4O4S/c1-6-19-11-18(4)12-22(14-19)34-9-10-35-23-8-7-20(15-24(23)33-5)13-21(16-28)25(32)29-27-31-30-26(36-27)17(2)3/h7-8,11-15,17H,6,9-10H2,1-5H3,(H,29,31,32)/b21-13-
• InChIKey: JEEAJSVDECLJNV-BKUYFWCQSA-N
• XLogP: 5.54
• TPSA: 106.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.63
LogP ≤ 5	5.54
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)-2-cyano-3-[4-[2-(3-ethyl-5-methylphenoxy)ethoxy]-3-methoxyphenyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide?

The IUPAC name of (Z)-2-cyano-3-[4-[2-(3-ethyl-5-methylphenoxy)ethoxy]-3-methoxyphenyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide (CID 170916440) is (Z)-2-cyano-3-[4-[2-(3-ethyl-5-methylphenoxy)ethoxy]-3-methoxyphenyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

What is the SMILES notation for (Z)-2-cyano-3-[4-[2-(3-ethyl-5-methylphenoxy)ethoxy]-3-methoxyphenyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide?

The canonical SMILES for (Z)-2-cyano-3-[4-[2-(3-ethyl-5-methylphenoxy)ethoxy]-3-methoxyphenyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide is CCc1cc(C)cc(OCCOc2ccc(/C=C(/C#N)C(=O)Nc3nnc(C(C)C)s3)cc2OC)c1.

What is the InChIKey of (Z)-2-cyano-3-[4-[2-(3-ethyl-5-methylphenoxy)ethoxy]-3-methoxyphenyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide?

The InChIKey is JEEAJSVDECLJNV-BKUYFWCQSA-N. The full InChI is InChI=1S/C27H30N4O4S/c1-6-19-11-18(4)12-22(14-19)34-9-10-35-23-8-7-20(15-24(23)33-5)13-21(16-28)25(32)29-27-31-30-26(36-27)17(2)3/h7-8,11-15,17H,6,9-10H2,1-5H3,(H,29,31,32)/b21-13-.

What are the key properties of (Z)-2-cyano-3-[4-[2-(3-ethyl-5-methylphenoxy)ethoxy]-3-methoxyphenyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide?

(Z)-2-cyano-3-[4-[2-(3-ethyl-5-methylphenoxy)ethoxy]-3-methoxyphenyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide has a molecular weight of 506.63 g/mol, XLogP of 5.54, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-cyano-3-[4-[2-(3-ethyl-5-methylphenoxy)ethoxy]-3-methoxyphenyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 170916440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).