tert-butyl N-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]-N-hydroxycarbamate

C25H32F2N2O5S — CID 121432551

IUPACtert-butyl N-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]-N-hydroxycarbamate
SMILESCC(c1cc(F)c(CN2[C@@H](C)CC[C@H](c3ccccc3)S2(=O)=O)cc1F)N(O)C(=O)OC(C)(C)C
InChIInChI=1S/C25H32F2N2O5S/c1-16-11-12-23(18-9-7-6-8-10-18)35(32,33)28(16)15-19-13-22(27)20(14-21(19)26)17(2)29(31)24(30)34-25(3,4)5/h6-10,13-14,16-17,23,31H,11-12,15H2,1-5H3/t16-,17?,23+/m0/s1
InChIKeyJYWWAWLDWHNCKS-BJZPFVDKSA-N
MW510.60 g/mol
LogP5.71
Rot. Bonds5

About tert-butyl N-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]-N-hydroxycarbamate

tert-butyl N-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]-N-hydroxycarbamate (PubChem CID 121432551) has the molecular formula C25H32F2N2O5S and a molecular weight of 510.60 g/mol. Its IUPAC name is tert-butyl N-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]-N-hydroxycarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]-N-hydroxycarbamate
PubChem CID121432551
Molecular FormulaC25H32F2N2O5S
Molecular Weight510.60 g/mol
Exact Mass510.20
IUPAC Nametert-butyl N-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]-N-hydroxycarbamate
SMILESCC(c1cc(F)c(CN2[C@@H](C)CC[C@H](c3ccccc3)S2(=O)=O)cc1F)N(O)C(=O)OC(C)(C)C
InChIInChI=1S/C25H32F2N2O5S/c1-16-11-12-23(18-9-7-6-8-10-18)35(32,33)28(16)15-19-13-22(27)20(14-21(19)26)17(2)29(31)24(30)34-25(3,4)5/h6-10,13-14,16-17,23,31H,11-12,15H2,1-5H3/t16-,17?,23+/m0/s1
InChIKeyJYWWAWLDWHNCKS-BJZPFVDKSA-N
XLogP5.71
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.60
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]-N-hydroxycarbamate?
The IUPAC name of tert-butyl N-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]-N-hydroxycarbamate (CID 121432551) is tert-butyl N-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]-N-hydroxycarbamate.
What is the SMILES notation for tert-butyl N-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]-N-hydroxycarbamate?
The canonical SMILES for tert-butyl N-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]-N-hydroxycarbamate is CC(c1cc(F)c(CN2[C@@H](C)CC[C@H](c3ccccc3)S2(=O)=O)cc1F)N(O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]-N-hydroxycarbamate?
The InChIKey is JYWWAWLDWHNCKS-BJZPFVDKSA-N. The full InChI is InChI=1S/C25H32F2N2O5S/c1-16-11-12-23(18-9-7-6-8-10-18)35(32,33)28(16)15-19-13-22(27)20(14-21(19)26)17(2)29(31)24(30)34-25(3,4)5/h6-10,13-14,16-17,23,31H,11-12,15H2,1-5H3/t16-,17?,23+/m0/s1.
What are the key properties of tert-butyl N-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]-N-hydroxycarbamate?
tert-butyl N-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]-N-hydroxycarbamate has a molecular weight of 510.60 g/mol, XLogP of 5.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]-N-hydroxycarbamate is sourced from PubChem (CID 121432551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).