N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(3-methoxypropyl)-3-methylbutanamide

C22H32N2O3S — CID 46008982

IUPACN-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(3-methoxypropyl)-3-methylbutanamide
SMILESCOCCCN(Cc1csc(COc2ccc(C)c(C)c2)n1)C(=O)CC(C)C
InChIInChI=1S/C22H32N2O3S/c1-16(2)11-22(25)24(9-6-10-26-5)13-19-15-28-21(23-19)14-27-20-8-7-17(3)18(4)12-20/h7-8,12,15-16H,6,9-11,13-14H2,1-5H3
InChIKeyORNSCRHOWARUPV-UHFFFAOYSA-N
MW404.58 g/mol
LogP4.75
Rot. Bonds11

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

N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(3-methoxypropyl)-3-methylbutanamide (PubChem CID 46008982) has the molecular formula C22H32N2O3S and a molecular weight of 404.58 g/mol. Its IUPAC name is N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(3-methoxypropyl)-3-methylbutanamide.

Molecular Properties

Compound NameN-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(3-methoxypropyl)-3-methylbutanamide
PubChem CID46008982
Molecular FormulaC22H32N2O3S
Molecular Weight404.58 g/mol
Exact Mass404.21
IUPAC NameN-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(3-methoxypropyl)-3-methylbutanamide
SMILESCOCCCN(Cc1csc(COc2ccc(C)c(C)c2)n1)C(=O)CC(C)C
InChIInChI=1S/C22H32N2O3S/c1-16(2)11-22(25)24(9-6-10-26-5)13-19-15-28-21(23-19)14-27-20-8-7-17(3)18(4)12-20/h7-8,12,15-16H,6,9-11,13-14H2,1-5H3
InChIKeyORNSCRHOWARUPV-UHFFFAOYSA-N
XLogP4.75
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.58
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-[(2,3-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(3-methoxypropyl)-3-methylbutanamide
CID 46009109
N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(3-methoxypropyl)-2-methylbenzamide
CID 42682488
N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-methyl-N-prop-2-enylbutanamide
CID 46009008
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]-N-(3-methoxypropyl)-3-methylbenzamide
CID 42682491
N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methoxyethyl)-3-methylbutanamide
CID 46008342
N-(3-methoxypropyl)-N-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]propanamide
CID 24714209
1-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-1-(2-methoxyethyl)-3-(4-methylphenyl)urea
CID 42682581
N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methylpropyl)-2-phenylacetamide
CID 42837392
1-(3-methoxypropyl)-1-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-propan-2-ylurea
CID 46009675
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

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(3-methoxypropyl)-3-methylbutanamide?
The IUPAC name of N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(3-methoxypropyl)-3-methylbutanamide (CID 46008982) is N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(3-methoxypropyl)-3-methylbutanamide.
What is the SMILES notation for N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(3-methoxypropyl)-3-methylbutanamide?
The canonical SMILES for N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(3-methoxypropyl)-3-methylbutanamide is COCCCN(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]-N-(3-methoxypropyl)-3-methylbutanamide?
The InChIKey is ORNSCRHOWARUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O3S/c1-16(2)11-22(25)24(9-6-10-26-5)13-19-15-28-21(23-19)14-27-20-8-7-17(3)18(4)12-20/h7-8,12,15-16H,6,9-11,13-14H2,1-5H3.
What are the key properties of N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(3-methoxypropyl)-3-methylbutanamide?
N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(3-methoxypropyl)-3-methylbutanamide has a molecular weight of 404.58 g/mol, XLogP of 4.75, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(3-methoxypropyl)-3-methylbutanamide is sourced from PubChem (CID 46008982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).