(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]prop-2-enamide

C25H27FN4O4S — CID 134056096

IUPAC(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]prop-2-enamide
SMILESCC(=O)N(c1nc(/C=C/C(=O)NCC(c2ccc(C)o2)N2CCOCC2)cs1)c1ccccc1F
InChIInChI=1S/C25H27FN4O4S/c1-17-7-9-23(34-17)22(29-11-13-33-14-12-29)15-27-24(32)10-8-19-16-35-25(28-19)30(18(2)31)21-6-4-3-5-20(21)26/h3-10,16,22H,11-15H2,1-2H3,(H,27,32)/b10-8+
InChIKeyUQJXXDXMNFKLLU-CSKARUKUSA-N
MW498.58 g/mol
LogP4.07
Rot. Bonds8

About (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]prop-2-enamide

(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]prop-2-enamide (PubChem CID 134056096) has the molecular formula C25H27FN4O4S and a molecular weight of 498.58 g/mol. Its IUPAC name is (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]prop-2-enamide
PubChem CID134056096
Molecular FormulaC25H27FN4O4S
Molecular Weight498.58 g/mol
Exact Mass498.17
IUPAC Name(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]prop-2-enamide
SMILESCC(=O)N(c1nc(/C=C/C(=O)NCC(c2ccc(C)o2)N2CCOCC2)cs1)c1ccccc1F
InChIInChI=1S/C25H27FN4O4S/c1-17-7-9-23(34-17)22(29-11-13-33-14-12-29)15-27-24(32)10-8-19-16-35-25(28-19)30(18(2)31)21-6-4-3-5-20(21)26/h3-10,16,22H,11-15H2,1-2H3,(H,27,32)/b10-8+
InChIKeyUQJXXDXMNFKLLU-CSKARUKUSA-N
XLogP4.07
TPSA87.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]prop-2-enamide
CID 37259775
3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-prop-2-ynylprop-2-enamide
CID 78792207
(E)-3-(1,3-benzothiazol-2-yl)-N-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]prop-2-enamide
CID 134045662
3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2-phenoxyethyl)prop-2-enamide
CID 78771834
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]prop-2-enamide
CID 55972634
(E)-3-[2-(difluoromethoxy)phenyl]-N-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]prop-2-enamide
CID 55519028
ethyl 4-[(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoyl]piperazine-1-carboxylate
CID 36860768
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(4-methylcyclohexyl)prop-2-enamide
CID 26877373
3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(1,1-diphenylpropan-2-yl)prop-2-enamide
CID 55589046
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(1-phenylbutyl)prop-2-enamide
CID 46813468
N-(2-fluorophenyl)-N-[4-[3-[4-(2-methylpropyl)piperazin-1-yl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]acetamide
CID 76858669
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2-chlorophenyl)prop-2-enamide
CID 26574932

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]prop-2-enamide?
The IUPAC name of (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]prop-2-enamide (CID 134056096) is (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]prop-2-enamide?
The canonical SMILES for (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]prop-2-enamide is CC(=O)N(c1nc(/C=C/C(=O)NCC(c2ccc(C)o2)N2CCOCC2)cs1)c1ccccc1F.
What is the InChIKey of (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]prop-2-enamide?
The InChIKey is UQJXXDXMNFKLLU-CSKARUKUSA-N. The full InChI is InChI=1S/C25H27FN4O4S/c1-17-7-9-23(34-17)22(29-11-13-33-14-12-29)15-27-24(32)10-8-19-16-35-25(28-19)30(18(2)31)21-6-4-3-5-20(21)26/h3-10,16,22H,11-15H2,1-2H3,(H,27,32)/b10-8+.
What are the key properties of (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]prop-2-enamide?
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]prop-2-enamide has a molecular weight of 498.58 g/mol, XLogP of 4.07, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]prop-2-enamide is sourced from PubChem (CID 134056096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).