1-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-1-(2-methoxyethyl)-3-(4-methylphenyl)urea

C24H29N3O3S — CID 42682581

IUPAC1-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-1-(2-methoxyethyl)-3-(4-methylphenyl)urea
SMILESCOCCN(Cc1csc(COc2ccc(C)c(C)c2)n1)C(=O)Nc1ccc(C)cc1
InChIInChI=1S/C24H29N3O3S/c1-17-5-8-20(9-6-17)26-24(28)27(11-12-29-4)14-21-16-31-23(25-21)15-30-22-10-7-18(2)19(3)13-22/h5-10,13,16H,11-12,14-15H2,1-4H3,(H,26,28)
InChIKeyGMFOJLRFEIMMMV-UHFFFAOYSA-N
MW439.58 g/mol
LogP5.33
Rot. Bonds9

About 1-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-1-(2-methoxyethyl)-3-(4-methylphenyl)urea

1-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-1-(2-methoxyethyl)-3-(4-methylphenyl)urea (PubChem CID 42682581) has the molecular formula C24H29N3O3S and a molecular weight of 439.58 g/mol. Its IUPAC name is 1-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-1-(2-methoxyethyl)-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-1-(2-methoxyethyl)-3-(4-methylphenyl)urea
PubChem CID42682581
Molecular FormulaC24H29N3O3S
Molecular Weight439.58 g/mol
Exact Mass439.19
IUPAC Name1-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-1-(2-methoxyethyl)-3-(4-methylphenyl)urea
SMILESCOCCN(Cc1csc(COc2ccc(C)c(C)c2)n1)C(=O)Nc1ccc(C)cc1
InChIInChI=1S/C24H29N3O3S/c1-17-5-8-20(9-6-17)26-24(28)27(11-12-29-4)14-21-16-31-23(25-21)15-30-22-10-7-18(2)19(3)13-22/h5-10,13,16H,11-12,14-15H2,1-4H3,(H,26,28)
InChIKeyGMFOJLRFEIMMMV-UHFFFAOYSA-N
XLogP5.33
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.58
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methoxyethyl)acetamide
CID 42837395
2-methoxy-N-(2-methoxyethyl)-N-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]acetamide
CID 46009286
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-(3-methoxypropyl)-2-methylbenzamide
CID 42682488
N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(3-methoxypropyl)-3-methylbutanamide
CID 46008982
2-[[2-methoxyethyl-[(4-methoxyphenyl)carbamoyl]amino]methyl]-N-(4-methylphenyl)-1,3-thiazole-4-carboxamide
CID 3411938
N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(3-methoxypropyl)-3-methylbenzamide
CID 42682491
N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-methyl-N-(2-methylpropyl)benzamide
CID 46008919
3-tert-butyl-1-(3-methoxypropyl)-1-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]urea
CID 46009673
1-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-ethyl-1-prop-2-enylurea
CID 46009691
N-cyclopropyl-N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]acetamide
CID 24714431
1-(3-methoxypropyl)-1-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-propan-2-ylurea
CID 46009675

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-1-(2-methoxyethyl)-3-(4-methylphenyl)urea?
The IUPAC name of 1-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-1-(2-methoxyethyl)-3-(4-methylphenyl)urea (CID 42682581) is 1-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-1-(2-methoxyethyl)-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-1-(2-methoxyethyl)-3-(4-methylphenyl)urea?
The canonical SMILES for 1-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-1-(2-methoxyethyl)-3-(4-methylphenyl)urea is COCCN(Cc1csc(COc2ccc(C)c(C)c2)n1)C(=O)Nc1ccc(C)cc1.
What is the InChIKey of 1-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-1-(2-methoxyethyl)-3-(4-methylphenyl)urea?
The InChIKey is GMFOJLRFEIMMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3S/c1-17-5-8-20(9-6-17)26-24(28)27(11-12-29-4)14-21-16-31-23(25-21)15-30-22-10-7-18(2)19(3)13-22/h5-10,13,16H,11-12,14-15H2,1-4H3,(H,26,28).
What are the key properties of 1-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-1-(2-methoxyethyl)-3-(4-methylphenyl)urea?
1-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-1-(2-methoxyethyl)-3-(4-methylphenyl)urea has a molecular weight of 439.58 g/mol, XLogP of 5.33, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-1-(2-methoxyethyl)-3-(4-methylphenyl)urea is sourced from PubChem (CID 42682581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).