2-[(3,5-dimethylphenoxy)methyl]-N-[2-(3-phenylprop-2-enoylamino)ethyl]-1,3-thiazole-4-carboxamide

C24H25N3O3S — CID 71958162

IUPAC2-[(3,5-dimethylphenoxy)methyl]-N-[2-(3-phenylprop-2-enoylamino)ethyl]-1,3-thiazole-4-carboxamide
SMILESCc1cc(C)cc(OCc2nc(C(=O)NCCNC(=O)C=Cc3ccccc3)cs2)c1
InChIInChI=1S/C24H25N3O3S/c1-17-12-18(2)14-20(13-17)30-15-23-27-21(16-31-23)24(29)26-11-10-25-22(28)9-8-19-6-4-3-5-7-19/h3-9,12-14,16H,10-11,15H2,1-2H3,(H,25,28)(H,26,29)
InChIKeyITHYXESRSGPZGG-UHFFFAOYSA-N
MW435.55 g/mol
LogP3.90
Rot. Bonds9

About 2-[(3,5-dimethylphenoxy)methyl]-N-[2-(3-phenylprop-2-enoylamino)ethyl]-1,3-thiazole-4-carboxamide

2-[(3,5-dimethylphenoxy)methyl]-N-[2-(3-phenylprop-2-enoylamino)ethyl]-1,3-thiazole-4-carboxamide (PubChem CID 71958162) has the molecular formula C24H25N3O3S and a molecular weight of 435.55 g/mol. Its IUPAC name is 2-[(3,5-dimethylphenoxy)methyl]-N-[2-(3-phenylprop-2-enoylamino)ethyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[(3,5-dimethylphenoxy)methyl]-N-[2-(3-phenylprop-2-enoylamino)ethyl]-1,3-thiazole-4-carboxamide
PubChem CID71958162
Molecular FormulaC24H25N3O3S
Molecular Weight435.55 g/mol
Exact Mass435.16
IUPAC Name2-[(3,5-dimethylphenoxy)methyl]-N-[2-(3-phenylprop-2-enoylamino)ethyl]-1,3-thiazole-4-carboxamide
SMILESCc1cc(C)cc(OCc2nc(C(=O)NCCNC(=O)C=Cc3ccccc3)cs2)c1
InChIInChI=1S/C24H25N3O3S/c1-17-12-18(2)14-20(13-17)30-15-23-27-21(16-31-23)24(29)26-11-10-25-22(28)9-8-19-6-4-3-5-7-19/h3-9,12-14,16H,10-11,15H2,1-2H3,(H,25,28)(H,26,29)
InChIKeyITHYXESRSGPZGG-UHFFFAOYSA-N
XLogP3.90
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(3,5-dimethylphenoxy)methyl]-N-[2-[(2,2-diphenylacetyl)amino]ethyl]-1,3-thiazole-4-carboxamide
CID 46105916
2-[(3,5-dimethylphenoxy)methyl]-N-(2-pyridin-2-ylethyl)-1,3-thiazole-4-carboxamide
CID 46003161
2-[(4-methylphenoxy)methyl]-N-[(1S,2R)-2-[[(E)-3-phenylprop-2-enoyl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide
CID 93014549
N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]pyridine-2-carboxamide
CID 108574860
2-[(3,5-dimethylphenoxy)methyl]-N-[4-(3-phenylpropanoylamino)cyclohexyl]-1,3-thiazole-4-carboxamide
CID 46105977
2-[(4-methylphenoxy)methyl]-N-(3-phenylmethoxypropyl)-1,3-thiazole-4-carboxamide
CID 41365907
N-[2-[(3-fluorobenzoyl)amino]ethyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 46105843
1-[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]ethanone
CID 82295832
2-[(3,5-dimethylphenoxy)methyl]-N-[3-[(4-nitrophenyl)carbamoylamino]propyl]-1,3-thiazole-4-carboxamide
CID 46171699
N-[2-[(4-fluorobenzoyl)amino]ethyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 46105822
2-[(3,5-dimethylphenoxy)methyl]-N-[(1S,2R)-2-(phenylcarbamoylamino)cyclohexyl]-1,3-thiazole-4-carboxamide
CID 93014867
(Z)-3-phenyl-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]prop-2-enamide
CID 51351606

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethylphenoxy)methyl]-N-[2-(3-phenylprop-2-enoylamino)ethyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[(3,5-dimethylphenoxy)methyl]-N-[2-(3-phenylprop-2-enoylamino)ethyl]-1,3-thiazole-4-carboxamide (CID 71958162) is 2-[(3,5-dimethylphenoxy)methyl]-N-[2-(3-phenylprop-2-enoylamino)ethyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[(3,5-dimethylphenoxy)methyl]-N-[2-(3-phenylprop-2-enoylamino)ethyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[(3,5-dimethylphenoxy)methyl]-N-[2-(3-phenylprop-2-enoylamino)ethyl]-1,3-thiazole-4-carboxamide is Cc1cc(C)cc(OCc2nc(C(=O)NCCNC(=O)C=Cc3ccccc3)cs2)c1.
What is the InChIKey of 2-[(3,5-dimethylphenoxy)methyl]-N-[2-(3-phenylprop-2-enoylamino)ethyl]-1,3-thiazole-4-carboxamide?
The InChIKey is ITHYXESRSGPZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3S/c1-17-12-18(2)14-20(13-17)30-15-23-27-21(16-31-23)24(29)26-11-10-25-22(28)9-8-19-6-4-3-5-7-19/h3-9,12-14,16H,10-11,15H2,1-2H3,(H,25,28)(H,26,29).
What are the key properties of 2-[(3,5-dimethylphenoxy)methyl]-N-[2-(3-phenylprop-2-enoylamino)ethyl]-1,3-thiazole-4-carboxamide?
2-[(3,5-dimethylphenoxy)methyl]-N-[2-(3-phenylprop-2-enoylamino)ethyl]-1,3-thiazole-4-carboxamide has a molecular weight of 435.55 g/mol, XLogP of 3.90, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethylphenoxy)methyl]-N-[2-(3-phenylprop-2-enoylamino)ethyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 71958162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).