1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea

C14H18F3N5O2S — CID 86841792

IUPAC1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea
SMILESCc1ncc(CNC(=O)NCCC(O)(c2nccn2C)C(F)(F)F)s1
InChIInChI=1S/C14H18F3N5O2S/c1-9-20-7-10(25-9)8-21-12(23)19-4-3-13(24,14(15,16)17)11-18-5-6-22(11)2/h5-7,24H,3-4,8H2,1-2H3,(H2,19,21,23)
InChIKeyPEBPYVQTZLRJPV-UHFFFAOYSA-N
MW377.39 g/mol
LogP1.82
Rot. Bonds6

About 1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea

1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea (PubChem CID 86841792) has the molecular formula C14H18F3N5O2S and a molecular weight of 377.39 g/mol. Its IUPAC name is 1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea.

Molecular Properties

Compound Name1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea
PubChem CID86841792
Molecular FormulaC14H18F3N5O2S
Molecular Weight377.39 g/mol
Exact Mass377.11
IUPAC Name1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea
SMILESCc1ncc(CNC(=O)NCCC(O)(c2nccn2C)C(F)(F)F)s1
InChIInChI=1S/C14H18F3N5O2S/c1-9-20-7-10(25-9)8-21-12(23)19-4-3-13(24,14(15,16)17)11-18-5-6-22(11)2/h5-7,24H,3-4,8H2,1-2H3,(H2,19,21,23)
InChIKeyPEBPYVQTZLRJPV-UHFFFAOYSA-N
XLogP1.82
TPSA92.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.39
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]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-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea?
The IUPAC name of 1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea (CID 86841792) is 1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea.
What is the SMILES notation for 1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea?
The canonical SMILES for 1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea is Cc1ncc(CNC(=O)NCCC(O)(c2nccn2C)C(F)(F)F)s1.
What is the InChIKey of 1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea?
The InChIKey is PEBPYVQTZLRJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N5O2S/c1-9-20-7-10(25-9)8-21-12(23)19-4-3-13(24,14(15,16)17)11-18-5-6-22(11)2/h5-7,24H,3-4,8H2,1-2H3,(H2,19,21,23).
What are the key properties of 1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea?
1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea has a molecular weight of 377.39 g/mol, XLogP of 1.82, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea is sourced from PubChem (CID 86841792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).