(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[1-(4-phenylphenyl)ethyl]prop-2-enamide

C21H20N2OS — CID 24683998

IUPAC(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[1-(4-phenylphenyl)ethyl]prop-2-enamide
SMILESCc1nc(/C=C/C(=O)NC(C)c2ccc(-c3ccccc3)cc2)cs1
InChIInChI=1S/C21H20N2OS/c1-15(22-21(24)13-12-20-14-25-16(2)23-20)17-8-10-19(11-9-17)18-6-4-3-5-7-18/h3-15H,1-2H3,(H,22,24)/b13-12+
InChIKeyTVKWYEWMBOZPKD-OUKQBFOZSA-N
MW348.47 g/mol
LogP5.01
Rot. Bonds5

About (E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[1-(4-phenylphenyl)ethyl]prop-2-enamide

(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[1-(4-phenylphenyl)ethyl]prop-2-enamide (PubChem CID 24683998) has the molecular formula C21H20N2OS and a molecular weight of 348.47 g/mol. Its IUPAC name is (E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[1-(4-phenylphenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[1-(4-phenylphenyl)ethyl]prop-2-enamide
PubChem CID24683998
Molecular FormulaC21H20N2OS
Molecular Weight348.47 g/mol
Exact Mass348.13
IUPAC Name(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[1-(4-phenylphenyl)ethyl]prop-2-enamide
SMILESCc1nc(/C=C/C(=O)NC(C)c2ccc(-c3ccccc3)cc2)cs1
InChIInChI=1S/C21H20N2OS/c1-15(22-21(24)13-12-20-14-25-16(2)23-20)17-8-10-19(11-9-17)18-6-4-3-5-7-18/h3-15H,1-2H3,(H,22,24)/b13-12+
InChIKeyTVKWYEWMBOZPKD-OUKQBFOZSA-N
XLogP5.01
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.47
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[1-(4-ethoxyphenyl)ethyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 51324943
(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-propan-2-ylprop-2-enamide
CID 47140362
(E)-N-(3-methyl-1-phenylbutyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 16600272
(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-(4-phenylbutan-2-yl)prop-2-enamide
CID 51306995
(E)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 51308907
(E)-N-[(4-methylphenyl)-thiophen-2-ylmethyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 24597134
(2R)-2-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]butanoic acid
CID 79022664
(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]prop-2-enamide
CID 51324682
(E)-N-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 47087599
(E)-N-hydroxy-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 131237074
tert-butyl (2R)-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]propanoate
CID 81003762
(2R)-5-amino-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]-5-oxopentanoic acid
CID 107829849

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[1-(4-phenylphenyl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[1-(4-phenylphenyl)ethyl]prop-2-enamide (CID 24683998) is (E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[1-(4-phenylphenyl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[1-(4-phenylphenyl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[1-(4-phenylphenyl)ethyl]prop-2-enamide is Cc1nc(/C=C/C(=O)NC(C)c2ccc(-c3ccccc3)cc2)cs1.
What is the InChIKey of (E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[1-(4-phenylphenyl)ethyl]prop-2-enamide?
The InChIKey is TVKWYEWMBOZPKD-OUKQBFOZSA-N. The full InChI is InChI=1S/C21H20N2OS/c1-15(22-21(24)13-12-20-14-25-16(2)23-20)17-8-10-19(11-9-17)18-6-4-3-5-7-18/h3-15H,1-2H3,(H,22,24)/b13-12+.
What are the key properties of (E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[1-(4-phenylphenyl)ethyl]prop-2-enamide?
(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[1-(4-phenylphenyl)ethyl]prop-2-enamide has a molecular weight of 348.47 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[1-(4-phenylphenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 24683998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).