2-cyano-3-[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide

C24H24N4O3S — CID 171331444

IUPAC2-cyano-3-[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESCCc1nnc(NC(=O)C(C#N)=Cc2ccc(OCCOc3c(C)cccc3C)cc2)s1
InChIInChI=1S/C24H24N4O3S/c1-4-21-27-28-24(32-21)26-23(29)19(15-25)14-18-8-10-20(11-9-18)30-12-13-31-22-16(2)6-5-7-17(22)3/h5-11,14H,4,12-13H2,1-3H3,(H,26,28,29)
InChIKeyUJQIDUAMEOQWHJ-UHFFFAOYSA-N
MW448.55 g/mol
LogP4.72
Rot. Bonds9

About 2-cyano-3-[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide

2-cyano-3-[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (PubChem CID 171331444) has the molecular formula C24H24N4O3S and a molecular weight of 448.55 g/mol. Its IUPAC name is 2-cyano-3-[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
PubChem CID171331444
Molecular FormulaC24H24N4O3S
Molecular Weight448.55 g/mol
Exact Mass448.16
IUPAC Name2-cyano-3-[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESCCc1nnc(NC(=O)C(C#N)=Cc2ccc(OCCOc3c(C)cccc3C)cc2)s1
InChIInChI=1S/C24H24N4O3S/c1-4-21-27-28-24(32-21)26-23(29)19(15-25)14-18-8-10-20(11-9-18)30-12-13-31-22-16(2)6-5-7-17(22)3/h5-11,14H,4,12-13H2,1-3H3,(H,26,28,29)
InChIKeyUJQIDUAMEOQWHJ-UHFFFAOYSA-N
XLogP4.72
TPSA97.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(Z)-2-cyano-3-[3-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170916020
(Z)-2-cyano-3-[4-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170916819
(Z)-2-cyano-3-[4-[3-(2,6-dimethylphenoxy)propoxy]phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 170913111
(Z)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-[4-[2-(2-methylphenoxy)ethoxy]phenyl]prop-2-enamide
CID 170910585
(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)-3-[3-(2-bromoethoxy)phenyl]-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170916460
(Z)-3-[3-bromo-5-methoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170916009
(E)-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(4-hydroxyphenyl)prop-2-enamide
CID 11449433
3-[3-chloro-5-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 171331530
(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-[2-(2-methylphenoxy)ethoxy]phenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 171331170
(Z)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]prop-2-enamide
CID 170910227

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The IUPAC name of 2-cyano-3-[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (CID 171331444) is 2-cyano-3-[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.
What is the SMILES notation for 2-cyano-3-[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The canonical SMILES for 2-cyano-3-[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is CCc1nnc(NC(=O)C(C#N)=Cc2ccc(OCCOc3c(C)cccc3C)cc2)s1.
What is the InChIKey of 2-cyano-3-[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The InChIKey is UJQIDUAMEOQWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3S/c1-4-21-27-28-24(32-21)26-23(29)19(15-25)14-18-8-10-20(11-9-18)30-12-13-31-22-16(2)6-5-7-17(22)3/h5-11,14H,4,12-13H2,1-3H3,(H,26,28,29).
What are the key properties of 2-cyano-3-[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
2-cyano-3-[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide has a molecular weight of 448.55 g/mol, XLogP of 4.72, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 171331444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).