4-fluoro-N-[5-oxo-2-(4-propoxyphenyl)-[1,3,4]oxadiazolo[3,2-a]pyrimidin-6-yl]benzamide

C21H17FN4O4 — CID 50814423

IUPAC4-fluoro-N-[5-oxo-2-(4-propoxyphenyl)-[1,3,4]oxadiazolo[3,2-a]pyrimidin-6-yl]benzamide
SMILESCCCOc1ccc(-c2nn3c(=O)c(NC(=O)c4ccc(F)cc4)cnc3o2)cc1
InChIInChI=1S/C21H17FN4O4/c1-2-11-29-16-9-5-14(6-10-16)19-25-26-20(28)17(12-23-21(26)30-19)24-18(27)13-3-7-15(22)8-4-13/h3-10,12H,2,11H2,1H3,(H,24,27)
InChIKeyJFVKFOMMOVLYRZ-UHFFFAOYSA-N
MW408.39 g/mol
LogP3.53
Rot. Bonds6

About 4-fluoro-N-[5-oxo-2-(4-propoxyphenyl)-[1,3,4]oxadiazolo[3,2-a]pyrimidin-6-yl]benzamide

4-fluoro-N-[5-oxo-2-(4-propoxyphenyl)-[1,3,4]oxadiazolo[3,2-a]pyrimidin-6-yl]benzamide (PubChem CID 50814423) has the molecular formula C21H17FN4O4 and a molecular weight of 408.39 g/mol. Its IUPAC name is 4-fluoro-N-[5-oxo-2-(4-propoxyphenyl)-[1,3,4]oxadiazolo[3,2-a]pyrimidin-6-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[5-oxo-2-(4-propoxyphenyl)-[1,3,4]oxadiazolo[3,2-a]pyrimidin-6-yl]benzamide
PubChem CID50814423
Molecular FormulaC21H17FN4O4
Molecular Weight408.39 g/mol
Exact Mass408.12
IUPAC Name4-fluoro-N-[5-oxo-2-(4-propoxyphenyl)-[1,3,4]oxadiazolo[3,2-a]pyrimidin-6-yl]benzamide
SMILESCCCOc1ccc(-c2nn3c(=O)c(NC(=O)c4ccc(F)cc4)cnc3o2)cc1
InChIInChI=1S/C21H17FN4O4/c1-2-11-29-16-9-5-14(6-10-16)19-25-26-20(28)17(12-23-21(26)30-19)24-18(27)13-3-7-15(22)8-4-13/h3-10,12H,2,11H2,1H3,(H,24,27)
InChIKeyJFVKFOMMOVLYRZ-UHFFFAOYSA-N
XLogP3.53
TPSA98.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.39
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(4-methylphenyl)-5-oxo-[1,3,4]oxadiazolo[3,2-a]pyrimidin-6-yl]benzamide
CID 22587648
N-(2,4-difluorophenyl)-4-propoxybenzamide
CID 2295357
4-propoxy-N-(2,3,4-trifluorophenyl)benzamide
CID 9095277
N-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-4-pentoxybenzamide
CID 35344022
4-propoxy-N-[5-[(4-propoxybenzoyl)amino]naphthalen-1-yl]benzamide
CID 4939588
4-fluoro-N-[4-[2-[4-[(4-fluorobenzoyl)amino]phenoxy]ethoxy]phenyl]benzamide
CID 17386974
N-[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]-4-propoxybenzamide
CID 28672597
4-[2-(4-fluorophenoxy)pyrimidin-5-yl]-N-[(4-propoxyphenyl)methyl]benzamide
CID 53116782
5-(4-fluorophenyl)-3-(4-propoxyphenyl)-1,2,4-oxadiazole
CID 46044140
N-[3-(4-bromophenyl)-1,2-oxazol-5-yl]-4-propoxybenzamide
CID 17014692
4-fluoro-N-[2-(4-methylphenoxy)ethyl]benzamide
CID 7761255
4-butoxy-N-[4-[4-[(4-butoxybenzoyl)amino]-3-methylphenyl]-2-methylphenyl]benzamide
CID 4190773

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[5-oxo-2-(4-propoxyphenyl)-[1,3,4]oxadiazolo[3,2-a]pyrimidin-6-yl]benzamide?
The IUPAC name of 4-fluoro-N-[5-oxo-2-(4-propoxyphenyl)-[1,3,4]oxadiazolo[3,2-a]pyrimidin-6-yl]benzamide (CID 50814423) is 4-fluoro-N-[5-oxo-2-(4-propoxyphenyl)-[1,3,4]oxadiazolo[3,2-a]pyrimidin-6-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[5-oxo-2-(4-propoxyphenyl)-[1,3,4]oxadiazolo[3,2-a]pyrimidin-6-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[5-oxo-2-(4-propoxyphenyl)-[1,3,4]oxadiazolo[3,2-a]pyrimidin-6-yl]benzamide is CCCOc1ccc(-c2nn3c(=O)c(NC(=O)c4ccc(F)cc4)cnc3o2)cc1.
What is the InChIKey of 4-fluoro-N-[5-oxo-2-(4-propoxyphenyl)-[1,3,4]oxadiazolo[3,2-a]pyrimidin-6-yl]benzamide?
The InChIKey is JFVKFOMMOVLYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O4/c1-2-11-29-16-9-5-14(6-10-16)19-25-26-20(28)17(12-23-21(26)30-19)24-18(27)13-3-7-15(22)8-4-13/h3-10,12H,2,11H2,1H3,(H,24,27).
What are the key properties of 4-fluoro-N-[5-oxo-2-(4-propoxyphenyl)-[1,3,4]oxadiazolo[3,2-a]pyrimidin-6-yl]benzamide?
4-fluoro-N-[5-oxo-2-(4-propoxyphenyl)-[1,3,4]oxadiazolo[3,2-a]pyrimidin-6-yl]benzamide has a molecular weight of 408.39 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[5-oxo-2-(4-propoxyphenyl)-[1,3,4]oxadiazolo[3,2-a]pyrimidin-6-yl]benzamide is sourced from PubChem (CID 50814423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).