4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-(2-hydroxy-2-methylpropyl)oxane-4-carboxamide

C28H37FN2O5S — CID 129114881

IUPAC4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-(2-hydroxy-2-methylpropyl)oxane-4-carboxamide
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(C2(C(=O)NCC(C)(C)O)CCOCC2)cc1F
InChIInChI=1S/C28H37FN2O5S/c1-20-9-12-25(21-7-5-4-6-8-21)37(34,35)31(20)18-22-10-11-23(17-24(22)29)28(13-15-36-16-14-28)26(32)30-19-27(2,3)33/h4-8,10-11,17,20,25,33H,9,12-16,18-19H2,1-3H3,(H,30,32)/t20-,25+/m0/s1
InChIKeyHEJCXUGITYCHFB-NBGIEHNGSA-N
MW532.68 g/mol
LogP3.82
Rot. Bonds7

About 4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-(2-hydroxy-2-methylpropyl)oxane-4-carboxamide

4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-(2-hydroxy-2-methylpropyl)oxane-4-carboxamide (PubChem CID 129114881) has the molecular formula C28H37FN2O5S and a molecular weight of 532.68 g/mol. Its IUPAC name is 4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-(2-hydroxy-2-methylpropyl)oxane-4-carboxamide.

Molecular Properties

Compound Name4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-(2-hydroxy-2-methylpropyl)oxane-4-carboxamide
PubChem CID129114881
Molecular FormulaC28H37FN2O5S
Molecular Weight532.68 g/mol
Exact Mass532.24
IUPAC Name4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-(2-hydroxy-2-methylpropyl)oxane-4-carboxamide
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(C2(C(=O)NCC(C)(C)O)CCOCC2)cc1F
InChIInChI=1S/C28H37FN2O5S/c1-20-9-12-25(21-7-5-4-6-8-21)37(34,35)31(20)18-22-10-11-23(17-24(22)29)28(13-15-36-16-14-28)26(32)30-19-27(2,3)33/h4-8,10-11,17,20,25,33H,9,12-16,18-19H2,1-3H3,(H,30,32)/t20-,25+/m0/s1
InChIKeyHEJCXUGITYCHFB-NBGIEHNGSA-N
XLogP3.82
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.68
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-(2-hydroxy-2-methylpropyl)oxane-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-(2-hydroxy-2-methylpropyl)oxane-4-carboxamide?
The IUPAC name of 4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-(2-hydroxy-2-methylpropyl)oxane-4-carboxamide (CID 129114881) is 4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-(2-hydroxy-2-methylpropyl)oxane-4-carboxamide.
What is the SMILES notation for 4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-(2-hydroxy-2-methylpropyl)oxane-4-carboxamide?
The canonical SMILES for 4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-(2-hydroxy-2-methylpropyl)oxane-4-carboxamide is C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(C2(C(=O)NCC(C)(C)O)CCOCC2)cc1F.
What is the InChIKey of 4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-(2-hydroxy-2-methylpropyl)oxane-4-carboxamide?
The InChIKey is HEJCXUGITYCHFB-NBGIEHNGSA-N. The full InChI is InChI=1S/C28H37FN2O5S/c1-20-9-12-25(21-7-5-4-6-8-21)37(34,35)31(20)18-22-10-11-23(17-24(22)29)28(13-15-36-16-14-28)26(32)30-19-27(2,3)33/h4-8,10-11,17,20,25,33H,9,12-16,18-19H2,1-3H3,(H,30,32)/t20-,25+/m0/s1.
What are the key properties of 4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-(2-hydroxy-2-methylpropyl)oxane-4-carboxamide?
4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-(2-hydroxy-2-methylpropyl)oxane-4-carboxamide has a molecular weight of 532.68 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-(2-hydroxy-2-methylpropyl)oxane-4-carboxamide is sourced from PubChem (CID 129114881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).