1-(3,4-dimethoxyphenyl)-3-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]urea

C21H23N3O3S — CID 90547310

IUPAC1-(3,4-dimethoxyphenyl)-3-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]urea
SMILESCOc1ccc(NC(=O)NCc2sc(-c3ccccc3C)nc2C)cc1OC
InChIInChI=1S/C21H23N3O3S/c1-13-7-5-6-8-16(13)20-23-14(2)19(28-20)12-22-21(25)24-15-9-10-17(26-3)18(11-15)27-4/h5-11H,12H2,1-4H3,(H2,22,24,25)
InChIKeyVTIUGURWTISUHM-UHFFFAOYSA-N
MW397.50 g/mol
LogP4.77
Rot. Bonds6

About 1-(3,4-dimethoxyphenyl)-3-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]urea

1-(3,4-dimethoxyphenyl)-3-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]urea (PubChem CID 90547310) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]urea.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-3-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]urea
PubChem CID90547310
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name1-(3,4-dimethoxyphenyl)-3-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]urea
SMILESCOc1ccc(NC(=O)NCc2sc(-c3ccccc3C)nc2C)cc1OC
InChIInChI=1S/C21H23N3O3S/c1-13-7-5-6-8-16(13)20-23-14(2)19(28-20)12-22-21(25)24-15-9-10-17(26-3)18(11-15)27-4/h5-11H,12H2,1-4H3,(H2,22,24,25)
InChIKeyVTIUGURWTISUHM-UHFFFAOYSA-N
XLogP4.77
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-3-(3,4-dimethoxyphenyl)urea
CID 121123334
1-(3-methoxyphenyl)-3-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]urea
CID 90547272
1-(3-chloro-4-methylphenyl)-3-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]urea
CID 90547317
1-(3-fluorophenyl)-3-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]urea
CID 90547279
1-(3,4-dimethoxyphenyl)-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]urea
CID 121122907
1-(2,3-dimethoxyphenyl)-3-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]urea
CID 90547309
2-(2-methoxyphenoxy)-N-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]acetamide
CID 90547098
1-(3-chloro-4-methylphenyl)-3-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]urea
CID 121123341
1-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-3-(3,5-dimethoxyphenyl)urea
CID 121123332
3-methoxy-N-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]benzamide
CID 90546993
1-(4-chlorophenyl)-3-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]urea
CID 121123297
(E)-N-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 90547082

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]urea?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]urea (CID 90547310) is 1-(3,4-dimethoxyphenyl)-3-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]urea.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-3-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]urea?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]urea is COc1ccc(NC(=O)NCc2sc(-c3ccccc3C)nc2C)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]urea?
The InChIKey is VTIUGURWTISUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-13-7-5-6-8-16(13)20-23-14(2)19(28-20)12-22-21(25)24-15-9-10-17(26-3)18(11-15)27-4/h5-11H,12H2,1-4H3,(H2,22,24,25).
What are the key properties of 1-(3,4-dimethoxyphenyl)-3-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]urea?
1-(3,4-dimethoxyphenyl)-3-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]urea has a molecular weight of 397.50 g/mol, XLogP of 4.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-3-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]urea is sourced from PubChem (CID 90547310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).