1-[[2-(4-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea

C21H16F3N5O3S — CID 46321014

IUPAC1-[[2-(4-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCOc1ccc(-c2nn3c(=O)cc(CNC(=O)Nc4cccc(C(F)(F)F)c4)nc3s2)cc1
InChIInChI=1S/C21H16F3N5O3S/c1-32-16-7-5-12(6-8-16)18-28-29-17(30)10-15(27-20(29)33-18)11-25-19(31)26-14-4-2-3-13(9-14)21(22,23)24/h2-10H,11H2,1H3,(H2,25,26,31)
InChIKeyYOLZSZAOLYCGOF-UHFFFAOYSA-N
MW475.45 g/mol
LogP4.17
Rot. Bonds5

About 1-[[2-(4-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[[2-(4-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 46321014) has the molecular formula C21H16F3N5O3S and a molecular weight of 475.45 g/mol. Its IUPAC name is 1-[[2-(4-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[[2-(4-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID46321014
Molecular FormulaC21H16F3N5O3S
Molecular Weight475.45 g/mol
Exact Mass475.09
IUPAC Name1-[[2-(4-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCOc1ccc(-c2nn3c(=O)cc(CNC(=O)Nc4cccc(C(F)(F)F)c4)nc3s2)cc1
InChIInChI=1S/C21H16F3N5O3S/c1-32-16-7-5-12(6-8-16)18-28-29-17(30)10-15(27-20(29)33-18)11-25-19(31)26-14-4-2-3-13(9-14)21(22,23)24/h2-10H,11H2,1H3,(H2,25,26,31)
InChIKeyYOLZSZAOLYCGOF-UHFFFAOYSA-N
XLogP4.17
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.45
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-(3-fluorophenyl)-3-[[2-(4-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]urea
CID 46320993
1-(3,5-dimethoxyphenyl)-3-[[2-(4-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]urea
CID 46320980
1-(3-methylphenyl)-3-[[2-(4-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]urea
CID 46320974
2-chloro-N-[[2-(4-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]benzamide
CID 50778127
1-[2-(4-methoxyphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 970411
1-[2-(4-methoxyphenyl)-2-methylpropyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 113213647
2-(2-ethylphenoxy)-N-[[2-(4-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]acetamide
CID 50777922
N-[(4-methoxyphenyl)methyl]-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 2281299
1-[2-[4-cyclopropyl-3-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 121078280
1-(5-chloro-2-methylphenyl)-3-[[2-(4-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]urea
CID 46320970
1-(3,5-dimethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 971869
1-(pyridin-2-ylmethyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 2897923

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[[2-(4-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 46321014) is 1-[[2-(4-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[[2-(4-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[[2-(4-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea is COc1ccc(-c2nn3c(=O)cc(CNC(=O)Nc4cccc(C(F)(F)F)c4)nc3s2)cc1.
What is the InChIKey of 1-[[2-(4-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is YOLZSZAOLYCGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O3S/c1-32-16-7-5-12(6-8-16)18-28-29-17(30)10-15(27-20(29)33-18)11-25-19(31)26-14-4-2-3-13(9-14)21(22,23)24/h2-10H,11H2,1H3,(H2,25,26,31).
What are the key properties of 1-[[2-(4-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[[2-(4-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 475.45 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 46321014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).