3-[5-[(3,5-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-methyl-1-[(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]urea

C15H15F5N4O2S — CID 156738047

IUPAC3-[5-[(3,5-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-methyl-1-[(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]urea
SMILESCN(C[C@](C)(O)C(F)(F)F)C(=O)Nc1nnc(Cc2cc(F)cc(F)c2)s1
InChIInChI=1S/C15H15F5N4O2S/c1-14(26,15(18,19)20)7-24(2)13(25)21-12-23-22-11(27-12)5-8-3-9(16)6-10(17)4-8/h3-4,6,26H,5,7H2,1-2H3,(H,21,23,25)/t14-/m0/s1
InChIKeySBAKHDVCQFDROZ-AWEZNQCLSA-N
MW410.37 g/mol
LogP3.18
Rot. Bonds5

About 3-[5-[(3,5-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-methyl-1-[(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]urea

3-[5-[(3,5-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-methyl-1-[(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]urea (PubChem CID 156738047) has the molecular formula C15H15F5N4O2S and a molecular weight of 410.37 g/mol. Its IUPAC name is 3-[5-[(3,5-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-methyl-1-[(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]urea.

Molecular Properties

Compound Name3-[5-[(3,5-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-methyl-1-[(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]urea
PubChem CID156738047
Molecular FormulaC15H15F5N4O2S
Molecular Weight410.37 g/mol
Exact Mass410.08
IUPAC Name3-[5-[(3,5-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-methyl-1-[(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]urea
SMILESCN(C[C@](C)(O)C(F)(F)F)C(=O)Nc1nnc(Cc2cc(F)cc(F)c2)s1
InChIInChI=1S/C15H15F5N4O2S/c1-14(26,15(18,19)20)7-24(2)13(25)21-12-23-22-11(27-12)5-8-3-9(16)6-10(17)4-8/h3-4,6,26H,5,7H2,1-2H3,(H,21,23,25)/t14-/m0/s1
InChIKeySBAKHDVCQFDROZ-AWEZNQCLSA-N
XLogP3.18
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.37
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[5-[(3,5-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-methyl-1-[(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]urea with MolForge

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Related Compounds

3-[5-[(3-fluoro-5-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]urea
CID 166568167
3-[5-[(3,5-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-methyl-1-(oxolan-2-ylmethyl)urea
CID 166568182
3-[5-[(3,5-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-methyl-1-(oxolan-3-ylmethyl)urea
CID 166568162
1-ethyl-3-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-(2-hydroxy-2-methylpropyl)urea
CID 166568163
3-[5-[(3,5-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-ethyl-1-[(1-hydroxycyclopropyl)methyl]urea
CID 166568190
2-(3,5-difluorophenyl)-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide;2,2,2-trifluoroacetic acid
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3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-(2-hydroxy-2-methylpropyl)-1-methylurea
CID 111926150
N-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]pentanamide
CID 3120553
3-[5-[(2,5-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-ethyl-1-[(2S)-2-hydroxypropyl]urea
CID 167288107
1-cyclopropyl-3-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-(2-hydroxyethyl)urea
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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(3,5-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-methyl-1-[(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]urea?
The IUPAC name of 3-[5-[(3,5-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-methyl-1-[(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]urea (CID 156738047) is 3-[5-[(3,5-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-methyl-1-[(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]urea.
What is the SMILES notation for 3-[5-[(3,5-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-methyl-1-[(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]urea?
The canonical SMILES for 3-[5-[(3,5-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-methyl-1-[(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]urea is CN(C[C@](C)(O)C(F)(F)F)C(=O)Nc1nnc(Cc2cc(F)cc(F)c2)s1.
What is the InChIKey of 3-[5-[(3,5-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-methyl-1-[(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]urea?
The InChIKey is SBAKHDVCQFDROZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H15F5N4O2S/c1-14(26,15(18,19)20)7-24(2)13(25)21-12-23-22-11(27-12)5-8-3-9(16)6-10(17)4-8/h3-4,6,26H,5,7H2,1-2H3,(H,21,23,25)/t14-/m0/s1.
What are the key properties of 3-[5-[(3,5-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-methyl-1-[(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]urea?
3-[5-[(3,5-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-methyl-1-[(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]urea has a molecular weight of 410.37 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(3,5-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-methyl-1-[(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]urea is sourced from PubChem (CID 156738047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).