(E)-3-(1,3-benzothiazol-2-yl)-N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methylprop-2-enamide

C23H21FN4OS — CID 55967429

IUPAC(E)-3-(1,3-benzothiazol-2-yl)-N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methylprop-2-enamide
SMILESCN(CCCc1cc(-c2ccc(F)cc2)n[nH]1)C(=O)/C=C/c1nc2ccccc2s1
InChIInChI=1S/C23H21FN4OS/c1-28(23(29)13-12-22-25-19-6-2-3-7-21(19)30-22)14-4-5-18-15-20(27-26-18)16-8-10-17(24)11-9-16/h2-3,6-13,15H,4-5,14H2,1H3,(H,26,27)/b13-12+
InChIKeyDWFVHYXAKPPJTC-OUKQBFOZSA-N
MW420.51 g/mol
LogP4.93
Rot. Bonds7

About (E)-3-(1,3-benzothiazol-2-yl)-N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methylprop-2-enamide

(E)-3-(1,3-benzothiazol-2-yl)-N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methylprop-2-enamide (PubChem CID 55967429) has the molecular formula C23H21FN4OS and a molecular weight of 420.51 g/mol. Its IUPAC name is (E)-3-(1,3-benzothiazol-2-yl)-N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzothiazol-2-yl)-N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methylprop-2-enamide
PubChem CID55967429
Molecular FormulaC23H21FN4OS
Molecular Weight420.51 g/mol
Exact Mass420.14
IUPAC Name(E)-3-(1,3-benzothiazol-2-yl)-N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methylprop-2-enamide
SMILESCN(CCCc1cc(-c2ccc(F)cc2)n[nH]1)C(=O)/C=C/c1nc2ccccc2s1
InChIInChI=1S/C23H21FN4OS/c1-28(23(29)13-12-22-25-19-6-2-3-7-21(19)30-22)14-4-5-18-15-20(27-26-18)16-8-10-17(24)11-9-16/h2-3,6-13,15H,4-5,14H2,1H3,(H,26,27)/b13-12+
InChIKeyDWFVHYXAKPPJTC-OUKQBFOZSA-N
XLogP4.93
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-(1,3-benzothiazol-2-yl)-N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methylprop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methylprop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methylprop-2-enamide (CID 55967429) is (E)-3-(1,3-benzothiazol-2-yl)-N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methylprop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzothiazol-2-yl)-N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methylprop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzothiazol-2-yl)-N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methylprop-2-enamide is CN(CCCc1cc(-c2ccc(F)cc2)n[nH]1)C(=O)/C=C/c1nc2ccccc2s1.
What is the InChIKey of (E)-3-(1,3-benzothiazol-2-yl)-N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methylprop-2-enamide?
The InChIKey is DWFVHYXAKPPJTC-OUKQBFOZSA-N. The full InChI is InChI=1S/C23H21FN4OS/c1-28(23(29)13-12-22-25-19-6-2-3-7-21(19)30-22)14-4-5-18-15-20(27-26-18)16-8-10-17(24)11-9-16/h2-3,6-13,15H,4-5,14H2,1H3,(H,26,27)/b13-12+.
What are the key properties of (E)-3-(1,3-benzothiazol-2-yl)-N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methylprop-2-enamide?
(E)-3-(1,3-benzothiazol-2-yl)-N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methylprop-2-enamide has a molecular weight of 420.51 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzothiazol-2-yl)-N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methylprop-2-enamide is sourced from PubChem (CID 55967429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).