3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]prop-2-enamide

C26H25N5O3S — CID 55979369

IUPAC3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]prop-2-enamide
SMILESCc1nc(COc2ccc(C=CC(=O)NCc3cccc(NC(=O)Cn4cccn4)c3)cc2)cs1
InChIInChI=1S/C26H25N5O3S/c1-19-29-23(18-35-19)17-34-24-9-6-20(7-10-24)8-11-25(32)27-15-21-4-2-5-22(14-21)30-26(33)16-31-13-3-12-28-31/h2-14,18H,15-17H2,1H3,(H,27,32)(H,30,33)
InChIKeyZUQMDTAXMVVTDZ-UHFFFAOYSA-N
MW487.59 g/mol
LogP4.20
Rot. Bonds10

About 3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]prop-2-enamide

3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]prop-2-enamide (PubChem CID 55979369) has the molecular formula C26H25N5O3S and a molecular weight of 487.59 g/mol. Its IUPAC name is 3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]prop-2-enamide
PubChem CID55979369
Molecular FormulaC26H25N5O3S
Molecular Weight487.59 g/mol
Exact Mass487.17
IUPAC Name3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]prop-2-enamide
SMILESCc1nc(COc2ccc(C=CC(=O)NCc3cccc(NC(=O)Cn4cccn4)c3)cc2)cs1
InChIInChI=1S/C26H25N5O3S/c1-19-29-23(18-35-19)17-34-24-9-6-20(7-10-24)8-11-25(32)27-15-21-4-2-5-22(14-21)30-26(33)16-31-13-3-12-28-31/h2-14,18H,15-17H2,1H3,(H,27,32)(H,30,33)
InChIKeyZUQMDTAXMVVTDZ-UHFFFAOYSA-N
XLogP4.20
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.59
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-benzyl-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 46697459
3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-(3-pyrazol-1-ylpropyl)prop-2-enamide
CID 55600166
(E)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 108760285
N-cyclopropyl-4-[(E)-3-oxo-3-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methylamino]prop-1-enyl]benzamide
CID 55978347
3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[3-(2-oxoimidazolidin-1-yl)phenyl]prop-2-enamide
CID 55778678
2-(4-ethoxyphenyl)-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 55954553
benzyl 2-[[(E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]acetate
CID 26053102
N-[3-[[[(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]methyl]phenyl]cyclopropanecarboxamide
CID 24612754
(E)-N-[2-(4-methylphenoxy)ethyl]-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 26063445
N-[(3-ethoxyphenyl)methyl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 55784159
(E)-N-(3-methoxyphenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 16590331
methyl 2-chloro-5-[[(E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]benzoate
CID 38238010

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]prop-2-enamide?
The IUPAC name of 3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]prop-2-enamide (CID 55979369) is 3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]prop-2-enamide.
What is the SMILES notation for 3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]prop-2-enamide?
The canonical SMILES for 3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]prop-2-enamide is Cc1nc(COc2ccc(C=CC(=O)NCc3cccc(NC(=O)Cn4cccn4)c3)cc2)cs1.
What is the InChIKey of 3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]prop-2-enamide?
The InChIKey is ZUQMDTAXMVVTDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O3S/c1-19-29-23(18-35-19)17-34-24-9-6-20(7-10-24)8-11-25(32)27-15-21-4-2-5-22(14-21)30-26(33)16-31-13-3-12-28-31/h2-14,18H,15-17H2,1H3,(H,27,32)(H,30,33).
What are the key properties of 3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]prop-2-enamide?
3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]prop-2-enamide has a molecular weight of 487.59 g/mol, XLogP of 4.20, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 55979369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).