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

C22H32N2O3S — CID 46009109

IUPACN-[[2-[(2,3-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(3-methoxypropyl)-3-methylbutanamide
SMILESCOCCCN(Cc1csc(COc2cccc(C)c2C)n1)C(=O)CC(C)C
InChIInChI=1S/C22H32N2O3S/c1-16(2)12-22(25)24(10-7-11-26-5)13-19-15-28-21(23-19)14-27-20-9-6-8-17(3)18(20)4/h6,8-9,15-16H,7,10-14H2,1-5H3
InChIKeyGZRGXBQVMOAVBQ-UHFFFAOYSA-N
MW404.58 g/mol
LogP4.75
Rot. Bonds11

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

N-[[2-[(2,3-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(3-methoxypropyl)-3-methylbutanamide (PubChem CID 46009109) has the molecular formula C22H32N2O3S and a molecular weight of 404.58 g/mol. Its IUPAC name is N-[[2-[(2,3-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(3-methoxypropyl)-3-methylbutanamide.

Molecular Properties

Compound NameN-[[2-[(2,3-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(3-methoxypropyl)-3-methylbutanamide
PubChem CID46009109
Molecular FormulaC22H32N2O3S
Molecular Weight404.58 g/mol
Exact Mass404.21
IUPAC NameN-[[2-[(2,3-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(3-methoxypropyl)-3-methylbutanamide
SMILESCOCCCN(Cc1csc(COc2cccc(C)c2C)n1)C(=O)CC(C)C
InChIInChI=1S/C22H32N2O3S/c1-16(2)12-22(25)24(10-7-11-26-5)13-19-15-28-21(23-19)14-27-20-9-6-8-17(3)18(20)4/h6,8-9,15-16H,7,10-14H2,1-5H3
InChIKeyGZRGXBQVMOAVBQ-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)acetamide
CID 46150389
N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(3-methoxypropyl)-3-methylbutanamide
CID 46008982
N-[[2-[(2,3-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-2-methoxy-N-propylacetamide
CID 46009131
N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methoxyethyl)-3-methylbutanamide
CID 46008342
N-(3-methoxypropyl)-N-[[2-[(2-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]thiophene-2-carboxamide
CID 42837496
N-[[2-[(2,3-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-2-fluoro-N-(2-methoxyethyl)benzamide
CID 46009064
2-methoxy-N-(2-methoxyethyl)-N-[[2-[(2-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]acetamide
CID 46008456
N-[2-(dimethylamino)ethyl]-N-[[2-[(2,3-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]acetamide
CID 42837446
N-(3-methoxypropyl)-N-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]propanamide
CID 24714209
N-[3-(dimethylamino)propyl]-N-[[2-[(2,3-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-fluorobenzamide
CID 42682512
N-(2-methoxyethyl)-N-[[2-[(2,3,5-trimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]propanamide
CID 46008528
1-(2-methoxyethyl)-1-[[2-(naphthalen-1-yloxymethyl)-1,3-thiazol-4-yl]methyl]-3-propan-2-ylurea
CID 46009751

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(2,3-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(3-methoxypropyl)-3-methylbutanamide?
The IUPAC name of N-[[2-[(2,3-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(3-methoxypropyl)-3-methylbutanamide (CID 46009109) is N-[[2-[(2,3-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(3-methoxypropyl)-3-methylbutanamide.
What is the SMILES notation for N-[[2-[(2,3-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(3-methoxypropyl)-3-methylbutanamide?
The canonical SMILES for N-[[2-[(2,3-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(3-methoxypropyl)-3-methylbutanamide is COCCCN(Cc1csc(COc2cccc(C)c2C)n1)C(=O)CC(C)C.
What is the InChIKey of N-[[2-[(2,3-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(3-methoxypropyl)-3-methylbutanamide?
The InChIKey is GZRGXBQVMOAVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O3S/c1-16(2)12-22(25)24(10-7-11-26-5)13-19-15-28-21(23-19)14-27-20-9-6-8-17(3)18(20)4/h6,8-9,15-16H,7,10-14H2,1-5H3.
What are the key properties of N-[[2-[(2,3-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(3-methoxypropyl)-3-methylbutanamide?
N-[[2-[(2,3-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-[(2,3-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(3-methoxypropyl)-3-methylbutanamide is sourced from PubChem (CID 46009109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).