3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]propan-1-amine

C26H35FN2O3S — CID 139542233

IUPAC3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]propan-1-amine
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(C2(CCCN)CCOCC2)cc1F
InChIInChI=1S/C26H35FN2O3S/c1-20-8-11-25(21-6-3-2-4-7-21)33(30,31)29(20)19-22-9-10-23(18-24(22)27)26(12-5-15-28)13-16-32-17-14-26/h2-4,6-7,9-10,18,20,25H,5,8,11-17,19,28H2,1H3/t20-,25+/m0/s1
InChIKeyHADKHLCKZHQFNX-NBGIEHNGSA-N
MW474.64 g/mol
LogP4.67
Rot. Bonds7

About 3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]propan-1-amine

3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]propan-1-amine (PubChem CID 139542233) has the molecular formula C26H35FN2O3S and a molecular weight of 474.64 g/mol. Its IUPAC name is 3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]propan-1-amine.

Molecular Properties

Compound Name3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]propan-1-amine
PubChem CID139542233
Molecular FormulaC26H35FN2O3S
Molecular Weight474.64 g/mol
Exact Mass474.24
IUPAC Name3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]propan-1-amine
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(C2(CCCN)CCOCC2)cc1F
InChIInChI=1S/C26H35FN2O3S/c1-20-8-11-25(21-6-3-2-4-7-21)33(30,31)29(20)19-22-9-10-23(18-24(22)27)26(12-5-15-28)13-16-32-17-14-26/h2-4,6-7,9-10,18,20,25H,5,8,11-17,19,28H2,1H3/t20-,25+/m0/s1
InChIKeyHADKHLCKZHQFNX-NBGIEHNGSA-N
XLogP4.67
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.64
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]propan-1-amine?
The IUPAC name of 3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]propan-1-amine (CID 139542233) is 3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]propan-1-amine.
What is the SMILES notation for 3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]propan-1-amine?
The canonical SMILES for 3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]propan-1-amine is C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(C2(CCCN)CCOCC2)cc1F.
What is the InChIKey of 3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]propan-1-amine?
The InChIKey is HADKHLCKZHQFNX-NBGIEHNGSA-N. The full InChI is InChI=1S/C26H35FN2O3S/c1-20-8-11-25(21-6-3-2-4-7-21)33(30,31)29(20)19-22-9-10-23(18-24(22)27)26(12-5-15-28)13-16-32-17-14-26/h2-4,6-7,9-10,18,20,25H,5,8,11-17,19,28H2,1H3/t20-,25+/m0/s1.
What are the key properties of 3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]propan-1-amine?
3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]propan-1-amine has a molecular weight of 474.64 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]propan-1-amine is sourced from PubChem (CID 139542233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).