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

C25H30N2O3S — CID 42682491

IUPACN-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(3-methoxypropyl)-3-methylbenzamide
SMILESCOCCCN(Cc1csc(COc2ccc(C)c(C)c2)n1)C(=O)c1cccc(C)c1
InChIInChI=1S/C25H30N2O3S/c1-18-7-5-8-21(13-18)25(28)27(11-6-12-29-4)15-22-17-31-24(26-22)16-30-23-10-9-19(2)20(3)14-23/h5,7-10,13-14,17H,6,11-12,15-16H2,1-4H3
InChIKeyATVBAUDMZGAMDV-UHFFFAOYSA-N
MW438.59 g/mol
LogP5.33
Rot. Bonds10

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

N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(3-methoxypropyl)-3-methylbenzamide (PubChem CID 42682491) has the molecular formula C25H30N2O3S and a molecular weight of 438.59 g/mol. Its IUPAC name is N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(3-methoxypropyl)-3-methylbenzamide.

Molecular Properties

Compound NameN-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(3-methoxypropyl)-3-methylbenzamide
PubChem CID42682491
Molecular FormulaC25H30N2O3S
Molecular Weight438.59 g/mol
Exact Mass438.20
IUPAC NameN-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(3-methoxypropyl)-3-methylbenzamide
SMILESCOCCCN(Cc1csc(COc2ccc(C)c(C)c2)n1)C(=O)c1cccc(C)c1
InChIInChI=1S/C25H30N2O3S/c1-18-7-5-8-21(13-18)25(28)27(11-6-12-29-4)15-22-17-31-24(26-22)16-30-23-10-9-19(2)20(3)14-23/h5,7-10,13-14,17H,6,11-12,15-16H2,1-4H3
InChIKeyATVBAUDMZGAMDV-UHFFFAOYSA-N
XLogP5.33
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.59
LogP ≤ 55.33
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-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(3-methoxypropyl)-2-methylbenzamide
CID 42682488
4-fluoro-N-(3-methoxypropyl)-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
CID 46008783
N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(3-methoxypropyl)-3-methylbutanamide
CID 46008982
N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-methoxy-N-(3-methoxypropyl)benzamide
CID 46008413
3-tert-butyl-1-(3-methoxypropyl)-1-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]urea
CID 46009673
3-bromo-N-(3-methoxypropyl)-N-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]benzamide
CID 46009243
N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methoxyethyl)-1,3-benzodioxole-5-carboxamide
CID 42837402
N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methoxyethyl)acetamide
CID 42837395
3-bromo-N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(3-methoxypropyl)benzamide
CID 46009530
1-(3-methoxypropyl)-1-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-propan-2-ylurea
CID 46009675
1-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-1-(2-methoxyethyl)-3-(4-methylphenyl)urea
CID 42682581
N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-methoxy-N-(2-methoxyethyl)benzamide
CID 42682417

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-methylbenzamide?
The IUPAC name of N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(3-methoxypropyl)-3-methylbenzamide (CID 42682491) is N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(3-methoxypropyl)-3-methylbenzamide.
What is the SMILES notation for N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(3-methoxypropyl)-3-methylbenzamide?
The canonical SMILES for N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(3-methoxypropyl)-3-methylbenzamide is COCCCN(Cc1csc(COc2ccc(C)c(C)c2)n1)C(=O)c1cccc(C)c1.
What is the InChIKey of N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(3-methoxypropyl)-3-methylbenzamide?
The InChIKey is ATVBAUDMZGAMDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O3S/c1-18-7-5-8-21(13-18)25(28)27(11-6-12-29-4)15-22-17-31-24(26-22)16-30-23-10-9-19(2)20(3)14-23/h5,7-10,13-14,17H,6,11-12,15-16H2,1-4H3.
What are the key properties of N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(3-methoxypropyl)-3-methylbenzamide?
N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(3-methoxypropyl)-3-methylbenzamide has a molecular weight of 438.59 g/mol, XLogP of 5.33, 10 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-methylbenzamide is sourced from PubChem (CID 42682491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).