1-[1-(2-cyclopropyl-1,3-thiazol-4-yl)ethyl]-3-[1-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl]urea

C20H24F3N3O2S — CID 166204309

IUPAC1-[1-(2-cyclopropyl-1,3-thiazol-4-yl)ethyl]-3-[1-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl]urea
SMILESCCC(NC(=O)NC(C)c1csc(C2CC2)n1)C(O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H24F3N3O2S/c1-3-15(17(27)12-6-8-14(9-7-12)20(21,22)23)26-19(28)24-11(2)16-10-29-18(25-16)13-4-5-13/h6-11,13,15,17,27H,3-5H2,1-2H3,(H2,24,26,28)
InChIKeyKKJHLAPYGNJODE-UHFFFAOYSA-N
MW427.49 g/mol
LogP4.91
Rot. Bonds7

About 1-[1-(2-cyclopropyl-1,3-thiazol-4-yl)ethyl]-3-[1-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl]urea

1-[1-(2-cyclopropyl-1,3-thiazol-4-yl)ethyl]-3-[1-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl]urea (PubChem CID 166204309) has the molecular formula C20H24F3N3O2S and a molecular weight of 427.49 g/mol. Its IUPAC name is 1-[1-(2-cyclopropyl-1,3-thiazol-4-yl)ethyl]-3-[1-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl]urea.

Molecular Properties

Compound Name1-[1-(2-cyclopropyl-1,3-thiazol-4-yl)ethyl]-3-[1-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl]urea
PubChem CID166204309
Molecular FormulaC20H24F3N3O2S
Molecular Weight427.49 g/mol
Exact Mass427.15
IUPAC Name1-[1-(2-cyclopropyl-1,3-thiazol-4-yl)ethyl]-3-[1-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl]urea
SMILESCCC(NC(=O)NC(C)c1csc(C2CC2)n1)C(O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H24F3N3O2S/c1-3-15(17(27)12-6-8-14(9-7-12)20(21,22)23)26-19(28)24-11(2)16-10-29-18(25-16)13-4-5-13/h6-11,13,15,17,27H,3-5H2,1-2H3,(H2,24,26,28)
InChIKeyKKJHLAPYGNJODE-UHFFFAOYSA-N
XLogP4.91
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[1-(2-cyclopropyl-1,3-thiazol-4-yl)ethyl]-3-[1-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl]urea with MolForge

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Related Compounds

N-cyclopropyl-2-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 155510442
N-((2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-(2-neopentylthiazol-4-yl)cyclopropylamino)butan-2-yl)acetamide
CID 52946837
2-[(4-tert-butylphenyl)-hydroxymethyl]-N-cyclopropyl-1,3-thiazole-4-carboxamide
CID 155562294
2-[(4-tert-butylphenyl)-hydroxymethyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 155565757
1-(2-Hydroxy-2-phenylethyl)-3-[(4-methyl-1,3-thiazol-2-yl)methyl]urea
CID 45826210
1-[2-(3,4-Difluorophenyl)-2-hydroxyethyl]-3-[(4-methyl-1,3-thiazol-2-yl)methyl]urea
CID 45828517
1-[2-(2,4-Difluorophenyl)-2-hydroxyethyl]-3-[(4-methyl-1,3-thiazol-2-yl)methyl]urea
CID 45828542
1-[2-(4-Fluorophenyl)-2-hydroxyethyl]-3-[(4-methyl-1,3-thiazol-2-yl)methyl]urea
CID 45828550
1-[2-Hydroxy-2-(4-methylphenyl)ethyl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
CID 45830909
1-[2-(3,4-Difluorophenyl)-2-hydroxyethyl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
CID 45830912
1-[2-(4-Fluorophenyl)-2-hydroxyethyl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
CID 45830913
1-(2-Hydroxy-2-phenylethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
CID 47239173

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-cyclopropyl-1,3-thiazol-4-yl)ethyl]-3-[1-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl]urea?
The IUPAC name of 1-[1-(2-cyclopropyl-1,3-thiazol-4-yl)ethyl]-3-[1-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl]urea (CID 166204309) is 1-[1-(2-cyclopropyl-1,3-thiazol-4-yl)ethyl]-3-[1-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl]urea.
What is the SMILES notation for 1-[1-(2-cyclopropyl-1,3-thiazol-4-yl)ethyl]-3-[1-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl]urea?
The canonical SMILES for 1-[1-(2-cyclopropyl-1,3-thiazol-4-yl)ethyl]-3-[1-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl]urea is CCC(NC(=O)NC(C)c1csc(C2CC2)n1)C(O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[1-(2-cyclopropyl-1,3-thiazol-4-yl)ethyl]-3-[1-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl]urea?
The InChIKey is KKJHLAPYGNJODE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N3O2S/c1-3-15(17(27)12-6-8-14(9-7-12)20(21,22)23)26-19(28)24-11(2)16-10-29-18(25-16)13-4-5-13/h6-11,13,15,17,27H,3-5H2,1-2H3,(H2,24,26,28).
What are the key properties of 1-[1-(2-cyclopropyl-1,3-thiazol-4-yl)ethyl]-3-[1-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl]urea?
1-[1-(2-cyclopropyl-1,3-thiazol-4-yl)ethyl]-3-[1-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl]urea has a molecular weight of 427.49 g/mol, XLogP of 4.91, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-cyclopropyl-1,3-thiazol-4-yl)ethyl]-3-[1-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl]urea is sourced from PubChem (CID 166204309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).