(E)-3-cyclohexyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide

C20H21F3N2O3S2 — CID 10298126

IUPAC(E)-3-cyclohexyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide
SMILESCS(=O)(=O)c1ccc(/C(=C\C2CCCCC2)C(=O)Nc2nccs2)cc1C(F)(F)F
InChIInChI=1S/C20H21F3N2O3S2/c1-30(27,28)17-8-7-14(12-16(17)20(21,22)23)15(11-13-5-3-2-4-6-13)18(26)25-19-24-9-10-29-19/h7-13H,2-6H2,1H3,(H,24,25,26)/b15-11+
InChIKeyYSLZNYGGLOZLPM-RVDMUPIBSA-N
MW458.53 g/mol
LogP5.17
Rot. Bonds5

About (E)-3-cyclohexyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide

(E)-3-cyclohexyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide (PubChem CID 10298126) has the molecular formula C20H21F3N2O3S2 and a molecular weight of 458.53 g/mol. Its IUPAC name is (E)-3-cyclohexyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-cyclohexyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide
PubChem CID10298126
Molecular FormulaC20H21F3N2O3S2
Molecular Weight458.53 g/mol
Exact Mass458.09
IUPAC Name(E)-3-cyclohexyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide
SMILESCS(=O)(=O)c1ccc(/C(=C\C2CCCCC2)C(=O)Nc2nccs2)cc1C(F)(F)F
InChIInChI=1S/C20H21F3N2O3S2/c1-30(27,28)17-8-7-14(12-16(17)20(21,22)23)15(11-13-5-3-2-4-6-13)18(26)25-19-24-9-10-29-19/h7-13H,2-6H2,1H3,(H,24,25,26)/b15-11+
InChIKeyYSLZNYGGLOZLPM-RVDMUPIBSA-N
XLogP5.17
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.53
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-cyclopentyl-2-(4-methylsulfonylphenyl)-N-(2-thiazolyl)propanamide
CID 9886086
3-Cyclopentyl-2-(4-methanesulfonyl-phenyl)-N-thiazol-2-yl-propionamide
CID 9799942
(E)-3-cycloheptyl-2-(4-methanesulfonyl-phenyl)-N-thiazol-2-yl-acrylamide
CID 10111868
(E)-N-(5-bromo-thiazol-2-yl)-3-cyclopentyl-2-(4-methanesulfonyl-phenyl)-acrylamide
CID 10115151
(E)-2-(3-bromo-4-methanesulfonyl-phenyl)-3-cyclopentyl-N-thiazol-2-yl-acrylamide
CID 10115152
(E)-2-(3-chloro-4-methanesulfonyl-phenyl)-3-cyclopentyl-N-thiazol-2-yl-acrylamide
CID 10136295
(E)-3-cyclooctyl-2-(4-methanesulfonyl-phenyl)-N-thiazol-2-yl-acrylamide
CID 10159013
(E)-N-(5-bromo-thiazol-2-yl)-3-cyclohexyl-2-(4-methanesulfonyl-3-trifluoromethyl-phenyl)-acrylamide
CID 10208969
(E)-N-(5-bromo-thiazol-2-yl)-3-cycloheptyl-2-(4-methanesulfonyl-3-trifluoromethyl-phenyl)-acrylamide
CID 10209466
(R)-2-(4-(methylsulfonyl)phenyl)-3-(tetrahydro-2H-pyran-4-yl)-N-(thiazol-2-yl)propanamide
CID 10250045
(E)-4-cyclopentyl-2-(4-methanesulfonyl-phenyl)-but-2-enoic acid thiazol-2-ylamide
CID 10271714
(E)-3-cyclohexyl-2-(4-methanesulfonyl-phenyl)-N-thiazol-2-yl-acrylamide
CID 10293790

Frequently Asked Questions

What is the IUPAC name of (E)-3-cyclohexyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-cyclohexyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide (CID 10298126) is (E)-3-cyclohexyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-cyclohexyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-cyclohexyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide is CS(=O)(=O)c1ccc(/C(=C\C2CCCCC2)C(=O)Nc2nccs2)cc1C(F)(F)F.
What is the InChIKey of (E)-3-cyclohexyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide?
The InChIKey is YSLZNYGGLOZLPM-RVDMUPIBSA-N. The full InChI is InChI=1S/C20H21F3N2O3S2/c1-30(27,28)17-8-7-14(12-16(17)20(21,22)23)15(11-13-5-3-2-4-6-13)18(26)25-19-24-9-10-29-19/h7-13H,2-6H2,1H3,(H,24,25,26)/b15-11+.
What are the key properties of (E)-3-cyclohexyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide?
(E)-3-cyclohexyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide has a molecular weight of 458.53 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-cyclohexyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 10298126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).