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

C25H26N4O4S — CID 171331170

IUPAC2-cyano-3-[3-ethoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESCCOc1cc(C=C(C#N)C(=O)Nc2nnc(CC)s2)ccc1OCCOc1ccccc1C
InChIInChI=1S/C25H26N4O4S/c1-4-23-28-29-25(34-23)27-24(30)19(16-26)14-18-10-11-21(22(15-18)31-5-2)33-13-12-32-20-9-7-6-8-17(20)3/h6-11,14-15H,4-5,12-13H2,1-3H3,(H,27,29,30)
InChIKeyALIMNTOOVXZPDH-UHFFFAOYSA-N
MW478.57 g/mol
LogP4.81
Rot. Bonds11

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

2-cyano-3-[3-ethoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (PubChem CID 171331170) has the molecular formula C25H26N4O4S and a molecular weight of 478.57 g/mol. Its IUPAC name is 2-cyano-3-[3-ethoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-[3-ethoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
PubChem CID171331170
Molecular FormulaC25H26N4O4S
Molecular Weight478.57 g/mol
Exact Mass478.17
IUPAC Name2-cyano-3-[3-ethoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESCCOc1cc(C=C(C#N)C(=O)Nc2nnc(CC)s2)ccc1OCCOc1ccccc1C
InChIInChI=1S/C25H26N4O4S/c1-4-23-28-29-25(34-23)27-24(30)19(16-26)14-18-10-11-21(22(15-18)31-5-2)33-13-12-32-20-9-7-6-8-17(20)3/h6-11,14-15H,4-5,12-13H2,1-3H3,(H,27,29,30)
InChIKeyALIMNTOOVXZPDH-UHFFFAOYSA-N
XLogP4.81
TPSA106.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

2-cyano-3-[4-[2-(2,5-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 171331474
(Z)-2-cyano-3-[3-ethoxy-4-[3-(2-methylphenoxy)propoxy]phenyl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170913471
N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]prop-2-enamide
CID 171331359
(Z)-3-[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]-2-cyano-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 170912192
2-cyano-3-[3-ethoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 171331898
(Z)-2-cyano-3-[4-[2-(2,5-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170911647
(Z)-N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-[4-[2-(2,6-dimethylphenoxy)ethoxy]-3-methoxyphenyl]prop-2-enamide
CID 170910587
(Z)-2-cyano-3-[3-methoxy-4-[2-[2-(2-methylphenoxy)ethoxy]ethoxy]phenyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170917736
(Z)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-[4-[2-(2-methylphenoxy)ethoxy]phenyl]prop-2-enamide
CID 170910585
(E)-2-cyano-3-(3,4-dimethylphenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 11174419
2-cyano-3-[3-ethoxy-4-[3-(2-methylphenoxy)propoxy]phenyl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 171332179
2-cyano-3-[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 171331444

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[3-ethoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The IUPAC name of 2-cyano-3-[3-ethoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (CID 171331170) is 2-cyano-3-[3-ethoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.
What is the SMILES notation for 2-cyano-3-[3-ethoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The canonical SMILES for 2-cyano-3-[3-ethoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is CCOc1cc(C=C(C#N)C(=O)Nc2nnc(CC)s2)ccc1OCCOc1ccccc1C.
What is the InChIKey of 2-cyano-3-[3-ethoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The InChIKey is ALIMNTOOVXZPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4S/c1-4-23-28-29-25(34-23)27-24(30)19(16-26)14-18-10-11-21(22(15-18)31-5-2)33-13-12-32-20-9-7-6-8-17(20)3/h6-11,14-15H,4-5,12-13H2,1-3H3,(H,27,29,30).
What are the key properties of 2-cyano-3-[3-ethoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
2-cyano-3-[3-ethoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide has a molecular weight of 478.57 g/mol, XLogP of 4.81, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[3-ethoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 171331170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).