1-methyl-1-[(4-morpholin-4-ylphenyl)methyl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea

C17H19F3N4O2S — CID 78874975

IUPAC1-methyl-1-[(4-morpholin-4-ylphenyl)methyl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea
SMILESCN(Cc1ccc(N2CCOCC2)cc1)C(=O)Nc1nc(C(F)(F)F)cs1
InChIInChI=1S/C17H19F3N4O2S/c1-23(16(25)22-15-21-14(11-27-15)17(18,19)20)10-12-2-4-13(5-3-12)24-6-8-26-9-7-24/h2-5,11H,6-10H2,1H3,(H,21,22,25)
InChIKeyBVYPIGDVISSRLR-UHFFFAOYSA-N
MW400.43 g/mol
LogP3.66
Rot. Bonds4

About 1-methyl-1-[(4-morpholin-4-ylphenyl)methyl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea

1-methyl-1-[(4-morpholin-4-ylphenyl)methyl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea (PubChem CID 78874975) has the molecular formula C17H19F3N4O2S and a molecular weight of 400.43 g/mol. Its IUPAC name is 1-methyl-1-[(4-morpholin-4-ylphenyl)methyl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-methyl-1-[(4-morpholin-4-ylphenyl)methyl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea
PubChem CID78874975
Molecular FormulaC17H19F3N4O2S
Molecular Weight400.43 g/mol
Exact Mass400.12
IUPAC Name1-methyl-1-[(4-morpholin-4-ylphenyl)methyl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea
SMILESCN(Cc1ccc(N2CCOCC2)cc1)C(=O)Nc1nc(C(F)(F)F)cs1
InChIInChI=1S/C17H19F3N4O2S/c1-23(16(25)22-15-21-14(11-27-15)17(18,19)20)10-12-2-4-13(5-3-12)24-6-8-26-9-7-24/h2-5,11H,6-10H2,1H3,(H,21,22,25)
InChIKeyBVYPIGDVISSRLR-UHFFFAOYSA-N
XLogP3.66
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 1-methyl-1-[(4-morpholin-4-ylphenyl)methyl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[(4-morpholin-4-ylphenyl)methyl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-methyl-1-[(4-morpholin-4-ylphenyl)methyl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea (CID 78874975) is 1-methyl-1-[(4-morpholin-4-ylphenyl)methyl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-methyl-1-[(4-morpholin-4-ylphenyl)methyl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-methyl-1-[(4-morpholin-4-ylphenyl)methyl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea is CN(Cc1ccc(N2CCOCC2)cc1)C(=O)Nc1nc(C(F)(F)F)cs1.
What is the InChIKey of 1-methyl-1-[(4-morpholin-4-ylphenyl)methyl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea?
The InChIKey is BVYPIGDVISSRLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N4O2S/c1-23(16(25)22-15-21-14(11-27-15)17(18,19)20)10-12-2-4-13(5-3-12)24-6-8-26-9-7-24/h2-5,11H,6-10H2,1H3,(H,21,22,25).
What are the key properties of 1-methyl-1-[(4-morpholin-4-ylphenyl)methyl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea?
1-methyl-1-[(4-morpholin-4-ylphenyl)methyl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea has a molecular weight of 400.43 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[(4-morpholin-4-ylphenyl)methyl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 78874975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).