N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-methyl-N-prop-2-enylbutanamide

C21H28N2O2S — CID 46009008

IUPACN-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-methyl-N-prop-2-enylbutanamide
SMILESC=CCN(Cc1csc(COc2ccc(C)c(C)c2)n1)C(=O)CC(C)C
InChIInChI=1S/C21H28N2O2S/c1-6-9-23(21(24)10-15(2)3)12-18-14-26-20(22-18)13-25-19-8-7-16(4)17(5)11-19/h6-8,11,14-15H,1,9-10,12-13H2,2-5H3
InChIKeyBDDPYHCTBORIFS-UHFFFAOYSA-N
MW372.53 g/mol
LogP4.90
Rot. Bonds9

About N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-methyl-N-prop-2-enylbutanamide

N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-methyl-N-prop-2-enylbutanamide (PubChem CID 46009008) has the molecular formula C21H28N2O2S and a molecular weight of 372.53 g/mol. Its IUPAC name is N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-methyl-N-prop-2-enylbutanamide.

Molecular Properties

Compound NameN-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-methyl-N-prop-2-enylbutanamide
PubChem CID46009008
Molecular FormulaC21H28N2O2S
Molecular Weight372.53 g/mol
Exact Mass372.19
IUPAC NameN-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-methyl-N-prop-2-enylbutanamide
SMILESC=CCN(Cc1csc(COc2ccc(C)c(C)c2)n1)C(=O)CC(C)C
InChIInChI=1S/C21H28N2O2S/c1-6-9-23(21(24)10-15(2)3)12-18-14-26-20(22-18)13-25-19-8-7-16(4)17(5)11-19/h6-8,11,14-15H,1,9-10,12-13H2,2-5H3
InChIKeyBDDPYHCTBORIFS-UHFFFAOYSA-N
XLogP4.90
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.53
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(3-methoxypropyl)-3-methylbutanamide
CID 46008982
1-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-ethyl-1-prop-2-enylurea
CID 46009691
N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methylpropyl)-2-phenylacetamide
CID 42837392
N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-methyl-N-(2-methylpropyl)benzamide
CID 46008919
N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-2-methyl-N-propan-2-ylpropanamide
CID 42837404
2-methoxy-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-prop-2-enylacetamide
CID 24714836
N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methoxyethyl)acetamide
CID 42837395
N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-methoxy-N-propan-2-ylbenzamide
CID 42837405
N-cyclopropyl-N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]acetamide
CID 24714431
N-prop-2-enyl-N-[[2-[(2,3,5-trimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]propanamide
CID 46008633
2-[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]acetate
CID 7745392
N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-fluoro-N-propan-2-ylbenzamide
CID 42682480

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-methyl-N-prop-2-enylbutanamide?
The IUPAC name of N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-methyl-N-prop-2-enylbutanamide (CID 46009008) is N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-methyl-N-prop-2-enylbutanamide.
What is the SMILES notation for N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-methyl-N-prop-2-enylbutanamide?
The canonical SMILES for N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-methyl-N-prop-2-enylbutanamide is C=CCN(Cc1csc(COc2ccc(C)c(C)c2)n1)C(=O)CC(C)C.
What is the InChIKey of N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-methyl-N-prop-2-enylbutanamide?
The InChIKey is BDDPYHCTBORIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2S/c1-6-9-23(21(24)10-15(2)3)12-18-14-26-20(22-18)13-25-19-8-7-16(4)17(5)11-19/h6-8,11,14-15H,1,9-10,12-13H2,2-5H3.
What are the key properties of N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-methyl-N-prop-2-enylbutanamide?
N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-methyl-N-prop-2-enylbutanamide has a molecular weight of 372.53 g/mol, XLogP of 4.90, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-methyl-N-prop-2-enylbutanamide is sourced from PubChem (CID 46009008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).