(E)-3-(3,4-dimethoxyphenyl)-N-[5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyrazol-3-yl]prop-2-enamide

C25H24N4O3S — CID 25281736

IUPAC(E)-3-(3,4-dimethoxyphenyl)-N-[5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyrazol-3-yl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2cc(C)nn2-c2nc(-c3ccc(C)cc3)cs2)cc1OC
InChIInChI=1S/C25H24N4O3S/c1-16-5-9-19(10-6-16)20-15-33-25(26-20)29-23(13-17(2)28-29)27-24(30)12-8-18-7-11-21(31-3)22(14-18)32-4/h5-15H,1-4H3,(H,27,30)/b12-8+
InChIKeyFVJYBSAXUQAXRH-XYOKQWHBSA-N
MW460.56 g/mol
LogP5.28
Rot. Bonds7

About (E)-3-(3,4-dimethoxyphenyl)-N-[5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyrazol-3-yl]prop-2-enamide

(E)-3-(3,4-dimethoxyphenyl)-N-[5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyrazol-3-yl]prop-2-enamide (PubChem CID 25281736) has the molecular formula C25H24N4O3S and a molecular weight of 460.56 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)-N-[5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyrazol-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dimethoxyphenyl)-N-[5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyrazol-3-yl]prop-2-enamide
PubChem CID25281736
Molecular FormulaC25H24N4O3S
Molecular Weight460.56 g/mol
Exact Mass460.16
IUPAC Name(E)-3-(3,4-dimethoxyphenyl)-N-[5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyrazol-3-yl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2cc(C)nn2-c2nc(-c3ccc(C)cc3)cs2)cc1OC
InChIInChI=1S/C25H24N4O3S/c1-16-5-9-19(10-6-16)20-15-33-25(26-20)29-23(13-17(2)28-29)27-24(30)12-8-18-7-11-21(31-3)22(14-18)32-4/h5-15H,1-4H3,(H,27,30)/b12-8+
InChIKeyFVJYBSAXUQAXRH-XYOKQWHBSA-N
XLogP5.28
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.56
LogP ≤ 55.28
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

N-[2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-yl]-4-methoxybenzamide
CID 25282145
2-(3,4-dimethoxyphenyl)-N-[5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-yl]acetamide
CID 25281558
(E)-3-(3,4-dimethoxyphenyl)-N-[5-methyl-2-(4-methyl-5-methylidene-6-oxopyrimidin-2-yl)pyrazol-3-yl]prop-2-enamide
CID 167997407
N-[2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-yl]furan-2-carboxamide
CID 25282198
N-[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-yl]acetamide
CID 25281829
3-methyl-N-[5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyrazol-3-yl]benzamide
CID 25281712
2-chloro-N-[2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-yl]-6-fluorobenzamide
CID 25282155
[2-methoxy-4-[(E)-3-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methylamino]-3-oxoprop-1-enyl]phenyl] acetate
CID 108761235
[2-methoxy-4-[(E)-3-[(5-methyl-2-quinolin-2-ylpyrazol-3-yl)amino]-3-oxoprop-1-enyl]phenyl] acetate
CID 108768795
N-[3-(4-methoxyphenyl)-1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]pyrazol-5-yl]acetamide
CID 1498355
3-(4-methoxyphenyl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 2790166
methyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 4161456

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-[5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyrazol-3-yl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-[5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyrazol-3-yl]prop-2-enamide (CID 25281736) is (E)-3-(3,4-dimethoxyphenyl)-N-[5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyrazol-3-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dimethoxyphenyl)-N-[5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyrazol-3-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)-N-[5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyrazol-3-yl]prop-2-enamide is COc1ccc(/C=C/C(=O)Nc2cc(C)nn2-c2nc(-c3ccc(C)cc3)cs2)cc1OC.
What is the InChIKey of (E)-3-(3,4-dimethoxyphenyl)-N-[5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyrazol-3-yl]prop-2-enamide?
The InChIKey is FVJYBSAXUQAXRH-XYOKQWHBSA-N. The full InChI is InChI=1S/C25H24N4O3S/c1-16-5-9-19(10-6-16)20-15-33-25(26-20)29-23(13-17(2)28-29)27-24(30)12-8-18-7-11-21(31-3)22(14-18)32-4/h5-15H,1-4H3,(H,27,30)/b12-8+.
What are the key properties of (E)-3-(3,4-dimethoxyphenyl)-N-[5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyrazol-3-yl]prop-2-enamide?
(E)-3-(3,4-dimethoxyphenyl)-N-[5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyrazol-3-yl]prop-2-enamide has a molecular weight of 460.56 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dimethoxyphenyl)-N-[5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyrazol-3-yl]prop-2-enamide is sourced from PubChem (CID 25281736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).