tert-butyl N-[(5R)-5-[2-fluoro-5-[3-(1,3-oxazol-2-yl)phenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate

C25H27FN4O5S — CID 118424749

IUPACtert-butyl N-[(5R)-5-[2-fluoro-5-[3-(1,3-oxazol-2-yl)phenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate
SMILESCN1C(NC(=O)OC(C)(C)C)=N[C@](C)(c2cc(-c3cccc(-c4ncco4)c3)ccc2F)CS1(=O)=O
InChIInChI=1S/C25H27FN4O5S/c1-24(2,3)35-23(31)28-22-29-25(4,15-36(32,33)30(22)5)19-14-17(9-10-20(19)26)16-7-6-8-18(13-16)21-27-11-12-34-21/h6-14H,15H2,1-5H3,(H,28,29,31)/t25-/m0/s1
InChIKeyLHLOZNPQSYUQGI-VWLOTQADSA-N
MW514.58 g/mol
LogP4.52
Rot. Bonds3

About tert-butyl N-[(5R)-5-[2-fluoro-5-[3-(1,3-oxazol-2-yl)phenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate

tert-butyl N-[(5R)-5-[2-fluoro-5-[3-(1,3-oxazol-2-yl)phenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate (PubChem CID 118424749) has the molecular formula C25H27FN4O5S and a molecular weight of 514.58 g/mol. Its IUPAC name is tert-butyl N-[(5R)-5-[2-fluoro-5-[3-(1,3-oxazol-2-yl)phenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5R)-5-[2-fluoro-5-[3-(1,3-oxazol-2-yl)phenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate
PubChem CID118424749
Molecular FormulaC25H27FN4O5S
Molecular Weight514.58 g/mol
Exact Mass514.17
IUPAC Nametert-butyl N-[(5R)-5-[2-fluoro-5-[3-(1,3-oxazol-2-yl)phenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate
SMILESCN1C(NC(=O)OC(C)(C)C)=N[C@](C)(c2cc(-c3cccc(-c4ncco4)c3)ccc2F)CS1(=O)=O
InChIInChI=1S/C25H27FN4O5S/c1-24(2,3)35-23(31)28-22-29-25(4,15-36(32,33)30(22)5)19-14-17(9-10-20(19)26)16-7-6-8-18(13-16)21-27-11-12-34-21/h6-14H,15H2,1-5H3,(H,28,29,31)/t25-/m0/s1
InChIKeyLHLOZNPQSYUQGI-VWLOTQADSA-N
XLogP4.52
TPSA114.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.58
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5R)-5-[2-fluoro-5-[3-(1,3-oxazol-2-yl)phenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(5R)-5-[2-fluoro-5-[3-(1,3-oxazol-2-yl)phenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate (CID 118424749) is tert-butyl N-[(5R)-5-[2-fluoro-5-[3-(1,3-oxazol-2-yl)phenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(5R)-5-[2-fluoro-5-[3-(1,3-oxazol-2-yl)phenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(5R)-5-[2-fluoro-5-[3-(1,3-oxazol-2-yl)phenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate is CN1C(NC(=O)OC(C)(C)C)=N[C@](C)(c2cc(-c3cccc(-c4ncco4)c3)ccc2F)CS1(=O)=O.
What is the InChIKey of tert-butyl N-[(5R)-5-[2-fluoro-5-[3-(1,3-oxazol-2-yl)phenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate?
The InChIKey is LHLOZNPQSYUQGI-VWLOTQADSA-N. The full InChI is InChI=1S/C25H27FN4O5S/c1-24(2,3)35-23(31)28-22-29-25(4,15-36(32,33)30(22)5)19-14-17(9-10-20(19)26)16-7-6-8-18(13-16)21-27-11-12-34-21/h6-14H,15H2,1-5H3,(H,28,29,31)/t25-/m0/s1.
What are the key properties of tert-butyl N-[(5R)-5-[2-fluoro-5-[3-(1,3-oxazol-2-yl)phenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate?
tert-butyl N-[(5R)-5-[2-fluoro-5-[3-(1,3-oxazol-2-yl)phenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate has a molecular weight of 514.58 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5R)-5-[2-fluoro-5-[3-(1,3-oxazol-2-yl)phenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate is sourced from PubChem (CID 118424749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).