N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[3-(4-fluorophenyl)-6-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]oxy]acetamide

C18H17FN4O5S — CID 93070893

IUPACN-[(3R)-1,1-dioxothiolan-3-yl]-2-[[3-(4-fluorophenyl)-6-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]oxy]acetamide
SMILESCc1nc(OCC(=O)N[C@@H]2CCS(=O)(=O)C2)c2c(-c3ccc(F)cc3)noc2n1
InChIInChI=1S/C18H17FN4O5S/c1-10-20-17(27-8-14(24)22-13-6-7-29(25,26)9-13)15-16(23-28-18(15)21-10)11-2-4-12(19)5-3-11/h2-5,13H,6-9H2,1H3,(H,22,24)/t13-/m1/s1
InChIKeyCGAYBPPQBPPZLB-CYBMUJFWSA-N
MW420.42 g/mol
LogP1.41
Rot. Bonds5

About N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[3-(4-fluorophenyl)-6-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]oxy]acetamide

N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[3-(4-fluorophenyl)-6-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]oxy]acetamide (PubChem CID 93070893) has the molecular formula C18H17FN4O5S and a molecular weight of 420.42 g/mol. Its IUPAC name is N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[3-(4-fluorophenyl)-6-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]oxy]acetamide.

Molecular Properties

Compound NameN-[(3R)-1,1-dioxothiolan-3-yl]-2-[[3-(4-fluorophenyl)-6-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]oxy]acetamide
PubChem CID93070893
Molecular FormulaC18H17FN4O5S
Molecular Weight420.42 g/mol
Exact Mass420.09
IUPAC NameN-[(3R)-1,1-dioxothiolan-3-yl]-2-[[3-(4-fluorophenyl)-6-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]oxy]acetamide
SMILESCc1nc(OCC(=O)N[C@@H]2CCS(=O)(=O)C2)c2c(-c3ccc(F)cc3)noc2n1
InChIInChI=1S/C18H17FN4O5S/c1-10-20-17(27-8-14(24)22-13-6-7-29(25,26)9-13)15-16(23-28-18(15)21-10)11-2-4-12(19)5-3-11/h2-5,13H,6-9H2,1H3,(H,22,24)/t13-/m1/s1
InChIKeyCGAYBPPQBPPZLB-CYBMUJFWSA-N
XLogP1.41
TPSA124.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[3-(4-fluorophenyl)-6-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]oxy]-N-(2-methoxyethyl)acetamide
CID 53107866
N-[(4-fluorophenyl)methyl]-2-[(6-methyl-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)oxy]acetamide
CID 53107773
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(4-fluorobenzoyl)phenoxy]acetamide
CID 6601805
N-(1,1-dioxothiolan-3-yl)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 46559142
N-(1,1-dioxothiolan-3-yl)-2-[4-(4-fluorophenyl)-2-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]phenoxy]acetamide
CID 45235799
methyl 4-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethoxy]benzoate
CID 7667372
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-fluorophenoxy)acetamide
CID 7834521
2-[[6-ethyl-3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]oxy]-N-prop-2-enylacetamide
CID 53108016
2-(3,5-dimethylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 41099474
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,5-difluorobenzoate
CID 3983722
N-(1,1-dioxothiolan-3-yl)-2-(4-fluoro-N-propan-2-ylanilino)acetamide
CID 51103962
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[3-(4-fluorophenyl)pyrazol-1-yl]acetamide
CID 95304705

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[3-(4-fluorophenyl)-6-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]oxy]acetamide?
The IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[3-(4-fluorophenyl)-6-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]oxy]acetamide (CID 93070893) is N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[3-(4-fluorophenyl)-6-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]oxy]acetamide.
What is the SMILES notation for N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[3-(4-fluorophenyl)-6-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]oxy]acetamide?
The canonical SMILES for N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[3-(4-fluorophenyl)-6-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]oxy]acetamide is Cc1nc(OCC(=O)N[C@@H]2CCS(=O)(=O)C2)c2c(-c3ccc(F)cc3)noc2n1.
What is the InChIKey of N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[3-(4-fluorophenyl)-6-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]oxy]acetamide?
The InChIKey is CGAYBPPQBPPZLB-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H17FN4O5S/c1-10-20-17(27-8-14(24)22-13-6-7-29(25,26)9-13)15-16(23-28-18(15)21-10)11-2-4-12(19)5-3-11/h2-5,13H,6-9H2,1H3,(H,22,24)/t13-/m1/s1.
What are the key properties of N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[3-(4-fluorophenyl)-6-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]oxy]acetamide?
N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[3-(4-fluorophenyl)-6-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]oxy]acetamide has a molecular weight of 420.42 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[3-(4-fluorophenyl)-6-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]oxy]acetamide is sourced from PubChem (CID 93070893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).