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

C24H24N4O3S — CID 170916020

IUPAC(Z)-2-cyano-3-[3-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESCCc1nnc(NC(=O)/C(C#N)=C\c2cccc(OCCOc3ccc(C)c(C)c3)c2)s1
InChIInChI=1S/C24H24N4O3S/c1-4-22-27-28-24(32-22)26-23(29)19(15-25)13-18-6-5-7-20(14-18)30-10-11-31-21-9-8-16(2)17(3)12-21/h5-9,12-14H,4,10-11H2,1-3H3,(H,26,28,29)/b19-13-
InChIKeyGKJPCNJWZJQWGS-UYRXBGFRSA-N
MW448.55 g/mol
LogP4.72
Rot. Bonds9

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

(Z)-2-cyano-3-[3-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (PubChem CID 170916020) has the molecular formula C24H24N4O3S and a molecular weight of 448.55 g/mol. Its IUPAC name is (Z)-2-cyano-3-[3-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[3-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
PubChem CID170916020
Molecular FormulaC24H24N4O3S
Molecular Weight448.55 g/mol
Exact Mass448.16
IUPAC Name(Z)-2-cyano-3-[3-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESCCc1nnc(NC(=O)/C(C#N)=C\c2cccc(OCCOc3ccc(C)c(C)c3)c2)s1
InChIInChI=1S/C24H24N4O3S/c1-4-22-27-28-24(32-22)26-23(29)19(15-25)13-18-6-5-7-20(14-18)30-10-11-31-21-9-8-16(2)17(3)12-21/h5-9,12-14H,4,10-11H2,1-3H3,(H,26,28,29)/b19-13-
InChIKeyGKJPCNJWZJQWGS-UYRXBGFRSA-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)-3-[3-(2-bromoethoxy)phenyl]-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170916460
(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
(E)-2-cyano-3-(3,4-dimethylphenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 11174419
2-cyano-3-[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 171331444
3-[3-[2-(4-bromophenoxy)ethoxy]phenyl]-2-cyano-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 171331260
(Z)-3-[3-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]-2-cyano-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170910786
(E)-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(3-hydroxyphenyl)prop-2-enamide
CID 11472104
(Z)-3-[3-[2-(4-bromophenoxy)ethoxy]phenyl]-N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-cyanoprop-2-enamide
CID 170910593
2-cyano-3-[3-[2-(4-methoxyphenoxy)ethoxy]phenyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 171331465
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
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)-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

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[3-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The IUPAC name of (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) is (Z)-2-cyano-3-[3-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[3-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[3-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is CCc1nnc(NC(=O)/C(C#N)=C\c2cccc(OCCOc3ccc(C)c(C)c3)c2)s1.
What is the InChIKey of (Z)-2-cyano-3-[3-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The InChIKey is GKJPCNJWZJQWGS-UYRXBGFRSA-N. The full InChI is InChI=1S/C24H24N4O3S/c1-4-22-27-28-24(32-22)26-23(29)19(15-25)13-18-6-5-7-20(14-18)30-10-11-31-21-9-8-16(2)17(3)12-21/h5-9,12-14H,4,10-11H2,1-3H3,(H,26,28,29)/b19-13-.
What are the key properties of (Z)-2-cyano-3-[3-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
(Z)-2-cyano-3-[3-[2-(3,4-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 (Z)-2-cyano-3-[3-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 170916020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).