2-(3-fluorophenoxy)-N-[[2-(4-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]acetamide

C21H17FN4O4S — CID 50778022

IUPAC2-(3-fluorophenoxy)-N-[[2-(4-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]acetamide
SMILESCOc1ccc(-c2nn3c(=O)cc(CNC(=O)COc4cccc(F)c4)nc3s2)cc1
InChIInChI=1S/C21H17FN4O4S/c1-29-16-7-5-13(6-8-16)20-25-26-19(28)10-15(24-21(26)31-20)11-23-18(27)12-30-17-4-2-3-14(22)9-17/h2-10H,11-12H2,1H3,(H,23,27)
InChIKeyPXULGMMRVRBLFS-UHFFFAOYSA-N
MW440.46 g/mol
LogP2.66
Rot. Bonds7

About 2-(3-fluorophenoxy)-N-[[2-(4-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]acetamide

2-(3-fluorophenoxy)-N-[[2-(4-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]acetamide (PubChem CID 50778022) has the molecular formula C21H17FN4O4S and a molecular weight of 440.46 g/mol. Its IUPAC name is 2-(3-fluorophenoxy)-N-[[2-(4-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]acetamide.

Molecular Properties

Compound Name2-(3-fluorophenoxy)-N-[[2-(4-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]acetamide
PubChem CID50778022
Molecular FormulaC21H17FN4O4S
Molecular Weight440.46 g/mol
Exact Mass440.10
IUPAC Name2-(3-fluorophenoxy)-N-[[2-(4-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]acetamide
SMILESCOc1ccc(-c2nn3c(=O)cc(CNC(=O)COc4cccc(F)c4)nc3s2)cc1
InChIInChI=1S/C21H17FN4O4S/c1-29-16-7-5-13(6-8-16)20-25-26-19(28)10-15(24-21(26)31-20)11-23-18(27)12-30-17-4-2-3-14(22)9-17/h2-10H,11-12H2,1H3,(H,23,27)
InChIKeyPXULGMMRVRBLFS-UHFFFAOYSA-N
XLogP2.66
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[[2-(4-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-2-phenoxyacetamide
CID 50778063
1-(3-fluorophenyl)-3-[[2-(4-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]urea
CID 46320993
2-(2-ethylphenoxy)-N-[[2-(4-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]acetamide
CID 50777922
2-(2,4-dimethylphenoxy)-N-[[2-(4-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]acetamide
CID 50778103
2-chloro-N-[[2-(4-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]benzamide
CID 50778127
1-(3-fluorophenyl)-3-[[2-(4-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]urea
CID 46320959
1-[[2-(4-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 46321014
1-(3,5-dimethoxyphenyl)-3-[[2-(4-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]urea
CID 46320980
N'-[2-(3-fluorophenoxy)acetyl]-2-(4-methoxyphenyl)acetohydrazide
CID 2670452
3,4-dimethoxy-N-[[2-(4-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]benzamide
CID 50777977
2-(3-fluorophenoxy)-N-[(1-methyl-6-oxo-3-pyridinyl)methyl]acetamide
CID 110730575
N-[(4-ethoxyphenyl)methyl]-2-(3-fluorophenoxy)acetamide
CID 110780897

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenoxy)-N-[[2-(4-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]acetamide?
The IUPAC name of 2-(3-fluorophenoxy)-N-[[2-(4-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]acetamide (CID 50778022) is 2-(3-fluorophenoxy)-N-[[2-(4-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]acetamide.
What is the SMILES notation for 2-(3-fluorophenoxy)-N-[[2-(4-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]acetamide?
The canonical SMILES for 2-(3-fluorophenoxy)-N-[[2-(4-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]acetamide is COc1ccc(-c2nn3c(=O)cc(CNC(=O)COc4cccc(F)c4)nc3s2)cc1.
What is the InChIKey of 2-(3-fluorophenoxy)-N-[[2-(4-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]acetamide?
The InChIKey is PXULGMMRVRBLFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O4S/c1-29-16-7-5-13(6-8-16)20-25-26-19(28)10-15(24-21(26)31-20)11-23-18(27)12-30-17-4-2-3-14(22)9-17/h2-10H,11-12H2,1H3,(H,23,27).
What are the key properties of 2-(3-fluorophenoxy)-N-[[2-(4-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]acetamide?
2-(3-fluorophenoxy)-N-[[2-(4-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]acetamide has a molecular weight of 440.46 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenoxy)-N-[[2-(4-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]acetamide is sourced from PubChem (CID 50778022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).