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

C25H26N4O3S — CID 170916873

IUPAC(Z)-2-cyano-3-[2-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESCCc1cc(C)cc(OCCOc2ccccc2/C=C(/C#N)C(=O)Nc2nnc(CC)s2)c1
InChIInChI=1S/C25H26N4O3S/c1-4-18-12-17(3)13-21(14-18)31-10-11-32-22-9-7-6-8-19(22)15-20(16-26)24(30)27-25-29-28-23(5-2)33-25/h6-9,12-15H,4-5,10-11H2,1-3H3,(H,27,29,30)/b20-15-
InChIKeySGLKXSRSUNXYSC-HKWRFOASSA-N
MW462.58 g/mol
LogP4.97
Rot. Bonds10

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

(Z)-2-cyano-3-[2-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (PubChem CID 170916873) has the molecular formula C25H26N4O3S and a molecular weight of 462.58 g/mol. Its IUPAC name is (Z)-2-cyano-3-[2-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[2-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
PubChem CID170916873
Molecular FormulaC25H26N4O3S
Molecular Weight462.58 g/mol
Exact Mass462.17
IUPAC Name(Z)-2-cyano-3-[2-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESCCc1cc(C)cc(OCCOc2ccccc2/C=C(/C#N)C(=O)Nc2nnc(CC)s2)c1
InChIInChI=1S/C25H26N4O3S/c1-4-18-12-17(3)13-21(14-18)31-10-11-32-22-9-7-6-8-19(22)15-20(16-26)24(30)27-25-29-28-23(5-2)33-25/h6-9,12-15H,4-5,10-11H2,1-3H3,(H,27,29,30)/b20-15-
InChIKeySGLKXSRSUNXYSC-HKWRFOASSA-N
XLogP4.97
TPSA97.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 54.97
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-[4-[2-(3-ethyl-5-methylphenoxy)ethoxy]-3-iodo-5-methoxyphenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170916080
(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
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)-2-cyano-3-[3-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170916020
2-cyano-3-[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 171331444
(Z)-3-[3-(2-bromoethoxy)phenyl]-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170916460
(Z)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-[4-[2-(2-methylphenoxy)ethoxy]phenyl]prop-2-enamide
CID 170910585
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-[2-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20984483
3-[5-chloro-2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 171331197
(Z)-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]prop-2-enamide
CID 170916389
(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-[2-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[2-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (CID 170916873) is (Z)-2-cyano-3-[2-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[2-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[2-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is CCc1cc(C)cc(OCCOc2ccccc2/C=C(/C#N)C(=O)Nc2nnc(CC)s2)c1.
What is the InChIKey of (Z)-2-cyano-3-[2-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The InChIKey is SGLKXSRSUNXYSC-HKWRFOASSA-N. The full InChI is InChI=1S/C25H26N4O3S/c1-4-18-12-17(3)13-21(14-18)31-10-11-32-22-9-7-6-8-19(22)15-20(16-26)24(30)27-25-29-28-23(5-2)33-25/h6-9,12-15H,4-5,10-11H2,1-3H3,(H,27,29,30)/b20-15-.
What are the key properties of (Z)-2-cyano-3-[2-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
(Z)-2-cyano-3-[2-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide has a molecular weight of 462.58 g/mol, XLogP of 4.97, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[2-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 170916873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).