(E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide;N,N-dimethylformamide

C19H23N5O4S — CID 163342844

IUPAC(E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide;N,N-dimethylformamide
SMILESCCOc1ccc(/C=C(\C#N)C(=O)Nc2nnc(C)s2)cc1OC.CN(C)C=O
InChIInChI=1S/C16H16N4O3S.C3H7NO/c1-4-23-13-6-5-11(8-14(13)22-3)7-12(9-17)15(21)18-16-20-19-10(2)24-16;1-4(2)3-5/h5-8H,4H2,1-3H3,(H,18,20,21);3H,1-2H3/b12-7+;
InChIKeyLBYBJRGTAWFAJS-RRAJOLSVSA-N
MW417.49 g/mol
LogP2.50
Rot. Bonds7

About (E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide;N,N-dimethylformamide

(E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide;N,N-dimethylformamide (PubChem CID 163342844) has the molecular formula C19H23N5O4S and a molecular weight of 417.49 g/mol. Its IUPAC name is (E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide;N,N-dimethylformamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide;N,N-dimethylformamide
PubChem CID163342844
Molecular FormulaC19H23N5O4S
Molecular Weight417.49 g/mol
Exact Mass417.15
IUPAC Name(E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide;N,N-dimethylformamide
SMILESCCOc1ccc(/C=C(\C#N)C(=O)Nc2nnc(C)s2)cc1OC.CN(C)C=O
InChIInChI=1S/C16H16N4O3S.C3H7NO/c1-4-23-13-6-5-11(8-14(13)22-3)7-12(9-17)15(21)18-16-20-19-10(2)24-16;1-4(2)3-5/h5-8H,4H2,1-3H3,(H,18,20,21);3H,1-2H3/b12-7+;
InChIKeyLBYBJRGTAWFAJS-RRAJOLSVSA-N
XLogP2.50
TPSA117.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

(E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 19212509
(Z)-3-[4-[2-(4-acetamidophenoxy)ethoxy]-3-ethoxyphenyl]-2-cyano-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170916045
(E)-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 19172999
(Z)-2-cyano-3-(3-ethoxy-4-methoxyphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 2623318
(E)-2-cyano-N-(3,5-dimethylphenyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 19172831
(E)-2-cyano-N-(2,5-dimethoxyphenyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 19172841
(E)-2-cyano-N-(3,4-dimethylphenyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 7783960
(E)-2-cyano-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
CID 19227203
(E)-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
CID 19227220
(E)-N-(2-chloro-4,6-dimethylphenyl)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 19174205
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

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide;N,N-dimethylformamide?
The IUPAC name of (E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide;N,N-dimethylformamide (CID 163342844) is (E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide;N,N-dimethylformamide.
What is the SMILES notation for (E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide;N,N-dimethylformamide?
The canonical SMILES for (E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide;N,N-dimethylformamide is CCOc1ccc(/C=C(\C#N)C(=O)Nc2nnc(C)s2)cc1OC.CN(C)C=O.
What is the InChIKey of (E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide;N,N-dimethylformamide?
The InChIKey is LBYBJRGTAWFAJS-RRAJOLSVSA-N. The full InChI is InChI=1S/C16H16N4O3S.C3H7NO/c1-4-23-13-6-5-11(8-14(13)22-3)7-12(9-17)15(21)18-16-20-19-10(2)24-16;1-4(2)3-5/h5-8H,4H2,1-3H3,(H,18,20,21);3H,1-2H3/b12-7+;.
What are the key properties of (E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide;N,N-dimethylformamide?
(E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide;N,N-dimethylformamide has a molecular weight of 417.49 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide;N,N-dimethylformamide is sourced from PubChem (CID 163342844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).