2-cyano-3-(2-methoxynaphthalen-1-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide

C18H11F3N4O2S — CID 3604448

IUPAC2-cyano-3-(2-methoxynaphthalen-1-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
SMILESCOc1ccc2ccccc2c1C=C(C#N)C(=O)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C18H11F3N4O2S/c1-27-14-7-6-10-4-2-3-5-12(10)13(14)8-11(9-22)15(26)23-17-25-24-16(28-17)18(19,20)21/h2-8H,1H3,(H,23,25,26)
InChIKeyXVRAFHGLZRHQTL-UHFFFAOYSA-N
MW404.37 g/mol
LogP4.26
Rot. Bonds4

About 2-cyano-3-(2-methoxynaphthalen-1-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide

2-cyano-3-(2-methoxynaphthalen-1-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide (PubChem CID 3604448) has the molecular formula C18H11F3N4O2S and a molecular weight of 404.37 g/mol. Its IUPAC name is 2-cyano-3-(2-methoxynaphthalen-1-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-(2-methoxynaphthalen-1-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
PubChem CID3604448
Molecular FormulaC18H11F3N4O2S
Molecular Weight404.37 g/mol
Exact Mass404.06
IUPAC Name2-cyano-3-(2-methoxynaphthalen-1-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
SMILESCOc1ccc2ccccc2c1C=C(C#N)C(=O)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C18H11F3N4O2S/c1-27-14-7-6-10-4-2-3-5-12(10)13(14)8-11(9-22)15(26)23-17-25-24-16(28-17)18(19,20)21/h2-8H,1H3,(H,23,25,26)
InChIKeyXVRAFHGLZRHQTL-UHFFFAOYSA-N
XLogP4.26
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.37
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-(2,5-dimethoxyphenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 170918277
(Z)-2-cyano-3-(2-methoxynaphthalen-1-yl)-N-methylprop-2-enamide
CID 19183485
(E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 146018262
2-cyano-3-(2-methoxynaphthalen-1-yl)-N-(4-methylphenyl)prop-2-enamide
CID 3578383
N-benzyl-2-cyano-3-(2-methoxynaphthalen-1-yl)prop-2-enamide
CID 4520205
(Z)-2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 170910930
(E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(2-propoxynaphthalen-1-yl)prop-2-enamide
CID 8865996
(Z)-3-[4-[2-(4-chloro-3-methylphenoxy)ethoxy]-3-methoxyphenyl]-2-cyano-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 170912276
(E)-2-cyano-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2-methoxyphenyl)prop-2-enamide
CID 19212547
(Z)-3-[3-[2-(2-chlorophenoxy)ethoxy]phenyl]-2-cyano-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 170911797
(E)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-[4-[2-(2,6-dimethylphenoxy)ethoxy]-3-methoxyphenyl]prop-2-enamide
CID 11191381
(E)-3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-cyanoprop-2-enamide
CID 11421901

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(2-methoxynaphthalen-1-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide?
The IUPAC name of 2-cyano-3-(2-methoxynaphthalen-1-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide (CID 3604448) is 2-cyano-3-(2-methoxynaphthalen-1-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide.
What is the SMILES notation for 2-cyano-3-(2-methoxynaphthalen-1-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide?
The canonical SMILES for 2-cyano-3-(2-methoxynaphthalen-1-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide is COc1ccc2ccccc2c1C=C(C#N)C(=O)Nc1nnc(C(F)(F)F)s1.
What is the InChIKey of 2-cyano-3-(2-methoxynaphthalen-1-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide?
The InChIKey is XVRAFHGLZRHQTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F3N4O2S/c1-27-14-7-6-10-4-2-3-5-12(10)13(14)8-11(9-22)15(26)23-17-25-24-16(28-17)18(19,20)21/h2-8H,1H3,(H,23,25,26).
What are the key properties of 2-cyano-3-(2-methoxynaphthalen-1-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide?
2-cyano-3-(2-methoxynaphthalen-1-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide has a molecular weight of 404.37 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(2-methoxynaphthalen-1-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 3604448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).