(E)-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

C21H24F3N3O3S — CID 176734274

IUPAC(E)-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCOCCN(Cc1nc(C)c(C)s1)C(=O)CNC(=O)/C=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H24F3N3O3S/c1-14-15(2)31-19(26-14)13-27(10-11-30-3)20(29)12-25-18(28)9-6-16-4-7-17(8-5-16)21(22,23)24/h4-9H,10-13H2,1-3H3,(H,25,28)/b9-6+
InChIKeyMMNCPZYRTFWPMP-RMKNXTFCSA-N
MW455.50 g/mol
LogP3.58
Rot. Bonds9

About (E)-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

(E)-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 176734274) has the molecular formula C21H24F3N3O3S and a molecular weight of 455.50 g/mol. Its IUPAC name is (E)-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID176734274
Molecular FormulaC21H24F3N3O3S
Molecular Weight455.50 g/mol
Exact Mass455.15
IUPAC Name(E)-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCOCCN(Cc1nc(C)c(C)s1)C(=O)CNC(=O)/C=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H24F3N3O3S/c1-14-15(2)31-19(26-14)13-27(10-11-30-3)20(29)12-25-18(28)9-6-16-4-7-17(8-5-16)21(22,23)24/h4-9H,10-13H2,1-3H3,(H,25,28)/b9-6+
InChIKeyMMNCPZYRTFWPMP-RMKNXTFCSA-N
XLogP3.58
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.50
LogP ≤ 53.58
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

(E)-N-[2-[2-methoxyethyl-[2-[2-methoxyethyl(methyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 172549881
(E)-N-[2-[(3-chloro-2-pyridinyl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 176734272
(E)-N-[2-[bis(2-ethoxyethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 176734230
(E)-N-[2-[1-methoxypropan-2-yl(pyridin-2-ylmethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 176734300
(E)-N-[2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl-[(1-fluorocyclopropyl)methyl]amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 176734373
(E)-N-[2-(3-methoxyazetidin-1-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 176761354
N-[2-[4-chloro-2-methoxy-N-methyl-3-[(2-methylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 57081014
(E)-N-[(3-methoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 9495702
(E)-1-methoxy-4-[4-(trifluoromethyl)phenyl]but-3-en-2-one
CID 102459636
ethyl 2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]acetate
CID 6269553
2-methyl-N-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]ethyl]prop-2-enamide
CID 154420717
(E)-N-[2-(dimethylamino)-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 9480508

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 176734274) is (E)-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is COCCN(Cc1nc(C)c(C)s1)C(=O)CNC(=O)/C=C/c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (E)-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is MMNCPZYRTFWPMP-RMKNXTFCSA-N. The full InChI is InChI=1S/C21H24F3N3O3S/c1-14-15(2)31-19(26-14)13-27(10-11-30-3)20(29)12-25-18(28)9-6-16-4-7-17(8-5-16)21(22,23)24/h4-9H,10-13H2,1-3H3,(H,25,28)/b9-6+.
What are the key properties of (E)-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 455.50 g/mol, XLogP of 3.58, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 176734274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).