(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(1-phenylbutyl)prop-2-enamide

C24H24FN3O2S — CID 46813468

IUPAC(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(1-phenylbutyl)prop-2-enamide
SMILESCCCC(NC(=O)/C=C/c1csc(N(C(C)=O)c2ccccc2F)n1)c1ccccc1
InChIInChI=1S/C24H24FN3O2S/c1-3-9-21(18-10-5-4-6-11-18)27-23(30)15-14-19-16-31-24(26-19)28(17(2)29)22-13-8-7-12-20(22)25/h4-8,10-16,21H,3,9H2,1-2H3,(H,27,30)/b15-14+
InChIKeyOHHRWWSEQYINJE-CCEZHUSRSA-N
MW437.54 g/mol
LogP5.64
Rot. Bonds8

About (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(1-phenylbutyl)prop-2-enamide

(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(1-phenylbutyl)prop-2-enamide (PubChem CID 46813468) has the molecular formula C24H24FN3O2S and a molecular weight of 437.54 g/mol. Its IUPAC name is (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(1-phenylbutyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(1-phenylbutyl)prop-2-enamide
PubChem CID46813468
Molecular FormulaC24H24FN3O2S
Molecular Weight437.54 g/mol
Exact Mass437.16
IUPAC Name(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(1-phenylbutyl)prop-2-enamide
SMILESCCCC(NC(=O)/C=C/c1csc(N(C(C)=O)c2ccccc2F)n1)c1ccccc1
InChIInChI=1S/C24H24FN3O2S/c1-3-9-21(18-10-5-4-6-11-18)27-23(30)15-14-19-16-31-24(26-19)28(17(2)29)22-13-8-7-12-20(22)25/h4-8,10-16,21H,3,9H2,1-2H3,(H,27,30)/b15-14+
InChIKeyOHHRWWSEQYINJE-CCEZHUSRSA-N
XLogP5.64
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.54
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(1-phenylbutyl)prop-2-enamide?
The IUPAC name of (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(1-phenylbutyl)prop-2-enamide (CID 46813468) is (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(1-phenylbutyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(1-phenylbutyl)prop-2-enamide?
The canonical SMILES for (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(1-phenylbutyl)prop-2-enamide is CCCC(NC(=O)/C=C/c1csc(N(C(C)=O)c2ccccc2F)n1)c1ccccc1.
What is the InChIKey of (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(1-phenylbutyl)prop-2-enamide?
The InChIKey is OHHRWWSEQYINJE-CCEZHUSRSA-N. The full InChI is InChI=1S/C24H24FN3O2S/c1-3-9-21(18-10-5-4-6-11-18)27-23(30)15-14-19-16-31-24(26-19)28(17(2)29)22-13-8-7-12-20(22)25/h4-8,10-16,21H,3,9H2,1-2H3,(H,27,30)/b15-14+.
What are the key properties of (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(1-phenylbutyl)prop-2-enamide?
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(1-phenylbutyl)prop-2-enamide has a molecular weight of 437.54 g/mol, XLogP of 5.64, 8 rotatable bonds, 1 hydrogen bond donors, and 4 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-(1-phenylbutyl)prop-2-enamide is sourced from PubChem (CID 46813468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).