1-[4-(dimethylamino)phenyl]-3-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-methylurea

C20H21FN4OS — CID 177198527

IUPAC1-[4-(dimethylamino)phenyl]-3-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-methylurea
SMILESCN(C)c1ccc(N(C)C(=O)Nc2ncc(Cc3cccc(F)c3)s2)cc1
InChIInChI=1S/C20H21FN4OS/c1-24(2)16-7-9-17(10-8-16)25(3)20(26)23-19-22-13-18(27-19)12-14-5-4-6-15(21)11-14/h4-11,13H,12H2,1-3H3,(H,22,23,26)
InChIKeyVRIGXEXPDIFSFN-UHFFFAOYSA-N
MW384.48 g/mol
LogP4.61
Rot. Bonds5

About 1-[4-(dimethylamino)phenyl]-3-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-methylurea

1-[4-(dimethylamino)phenyl]-3-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-methylurea (PubChem CID 177198527) has the molecular formula C20H21FN4OS and a molecular weight of 384.48 g/mol. Its IUPAC name is 1-[4-(dimethylamino)phenyl]-3-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-methylurea.

Molecular Properties

Compound Name1-[4-(dimethylamino)phenyl]-3-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-methylurea
PubChem CID177198527
Molecular FormulaC20H21FN4OS
Molecular Weight384.48 g/mol
Exact Mass384.14
IUPAC Name1-[4-(dimethylamino)phenyl]-3-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-methylurea
SMILESCN(C)c1ccc(N(C)C(=O)Nc2ncc(Cc3cccc(F)c3)s2)cc1
InChIInChI=1S/C20H21FN4OS/c1-24(2)16-7-9-17(10-8-16)25(3)20(26)23-19-22-13-18(27-19)12-14-5-4-6-15(21)11-14/h4-11,13H,12H2,1-3H3,(H,22,23,26)
InChIKeyVRIGXEXPDIFSFN-UHFFFAOYSA-N
XLogP4.61
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-(3-fluorophenyl)-N-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]acetamide
CID 39221992
3-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-methyl-1-[2-[4-(trifluoromethyl)phenyl]ethyl]urea
CID 177198584
(2R)-N-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-[methyl(sulfamoyl)amino]butanamide
CID 167327148
N-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-hydroxycyclopentane-1-carboxamide
CID 110015330
2-amino-N-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]-3-methoxypropanamide;hydrochloride
CID 120985647
N-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
CID 167327072
3-amino-N-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]pyrazine-2-carboxamide
CID 37266027
7-amino-N-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]heptanamide
CID 119719234
N-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]-4-(methylsulfamoyl)benzamide
CID 37265916
3-(dimethylsulfamoyl)-N-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]-4,5-dimethylbenzamide
CID 39221332
N-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 55614121
N-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]-3-(propanoylamino)benzamide
CID 55851836

Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)phenyl]-3-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-methylurea?
The IUPAC name of 1-[4-(dimethylamino)phenyl]-3-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-methylurea (CID 177198527) is 1-[4-(dimethylamino)phenyl]-3-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-methylurea.
What is the SMILES notation for 1-[4-(dimethylamino)phenyl]-3-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-methylurea?
The canonical SMILES for 1-[4-(dimethylamino)phenyl]-3-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-methylurea is CN(C)c1ccc(N(C)C(=O)Nc2ncc(Cc3cccc(F)c3)s2)cc1.
What is the InChIKey of 1-[4-(dimethylamino)phenyl]-3-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-methylurea?
The InChIKey is VRIGXEXPDIFSFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4OS/c1-24(2)16-7-9-17(10-8-16)25(3)20(26)23-19-22-13-18(27-19)12-14-5-4-6-15(21)11-14/h4-11,13H,12H2,1-3H3,(H,22,23,26).
What are the key properties of 1-[4-(dimethylamino)phenyl]-3-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-methylurea?
1-[4-(dimethylamino)phenyl]-3-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-methylurea has a molecular weight of 384.48 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)phenyl]-3-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-methylurea is sourced from PubChem (CID 177198527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).