3-[5-[(3,5-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-methyl-1-(oxolan-2-ylmethyl)urea

C16H18F2N4O2S — CID 166568182

IUPAC3-[5-[(3,5-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-methyl-1-(oxolan-2-ylmethyl)urea
SMILESCN(CC1CCCO1)C(=O)Nc1nnc(Cc2cc(F)cc(F)c2)s1
InChIInChI=1S/C16H18F2N4O2S/c1-22(9-13-3-2-4-24-13)16(23)19-15-21-20-14(25-15)7-10-5-11(17)8-12(18)6-10/h5-6,8,13H,2-4,7,9H2,1H3,(H,19,21,23)
InChIKeyORXMDEYIQZYWLF-UHFFFAOYSA-N
MW368.41 g/mol
LogP3.05
Rot. Bonds5

About 3-[5-[(3,5-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-methyl-1-(oxolan-2-ylmethyl)urea

3-[5-[(3,5-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-methyl-1-(oxolan-2-ylmethyl)urea (PubChem CID 166568182) has the molecular formula C16H18F2N4O2S and a molecular weight of 368.41 g/mol. Its IUPAC name is 3-[5-[(3,5-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-methyl-1-(oxolan-2-ylmethyl)urea.

Molecular Properties

Compound Name3-[5-[(3,5-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-methyl-1-(oxolan-2-ylmethyl)urea
PubChem CID166568182
Molecular FormulaC16H18F2N4O2S
Molecular Weight368.41 g/mol
Exact Mass368.11
IUPAC Name3-[5-[(3,5-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-methyl-1-(oxolan-2-ylmethyl)urea
SMILESCN(CC1CCCO1)C(=O)Nc1nnc(Cc2cc(F)cc(F)c2)s1
InChIInChI=1S/C16H18F2N4O2S/c1-22(9-13-3-2-4-24-13)16(23)19-15-21-20-14(25-15)7-10-5-11(17)8-12(18)6-10/h5-6,8,13H,2-4,7,9H2,1H3,(H,19,21,23)
InChIKeyORXMDEYIQZYWLF-UHFFFAOYSA-N
XLogP3.05
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[5-[(3,5-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-methyl-1-(oxolan-3-ylmethyl)urea
CID 166568162
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
3-(5-benzyl-1,3-thiazol-2-yl)-1-methyl-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 99822561
3-[5-[(3,5-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-ethyl-1-[(1-hydroxycyclopropyl)methyl]urea
CID 166568190
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
1,3-dimethyl-1-(oxolan-2-ylmethyl)urea
CID 115590472
3-(4-bromo-2,6-dimethylphenyl)-1-methyl-1-(oxolan-2-ylmethyl)urea
CID 51108212
5-[[methyl(oxolan-2-ylmethyl)carbamoyl]amino]pyridine-3-carboxylic acid
CID 63158181
2-(3-fluorophenyl)-N-methyl-N-(oxolan-2-ylmethyl)acetamide
CID 110733180
3-[3-(difluoromethoxy)-4-methoxyphenyl]-1-methyl-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 94819523
5-hydroxy-2-[[methyl(oxolan-2-ylmethyl)carbamoyl]amino]benzoic acid
CID 61435976
3-(2-bromo-4-methylphenyl)-1-methyl-1-(oxolan-2-ylmethyl)urea
CID 51094112

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(3,5-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-methyl-1-(oxolan-2-ylmethyl)urea?
The IUPAC name of 3-[5-[(3,5-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-methyl-1-(oxolan-2-ylmethyl)urea (CID 166568182) is 3-[5-[(3,5-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-methyl-1-(oxolan-2-ylmethyl)urea.
What is the SMILES notation for 3-[5-[(3,5-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-methyl-1-(oxolan-2-ylmethyl)urea?
The canonical SMILES for 3-[5-[(3,5-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-methyl-1-(oxolan-2-ylmethyl)urea is CN(CC1CCCO1)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-(oxolan-2-ylmethyl)urea?
The InChIKey is ORXMDEYIQZYWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N4O2S/c1-22(9-13-3-2-4-24-13)16(23)19-15-21-20-14(25-15)7-10-5-11(17)8-12(18)6-10/h5-6,8,13H,2-4,7,9H2,1H3,(H,19,21,23).
What are the key properties of 3-[5-[(3,5-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-methyl-1-(oxolan-2-ylmethyl)urea?
3-[5-[(3,5-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-methyl-1-(oxolan-2-ylmethyl)urea has a molecular weight of 368.41 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 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-(oxolan-2-ylmethyl)urea is sourced from PubChem (CID 166568182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).