2-[4-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]oxan-4-yl]acetonitrile

C24H27FN2O3S — CID 139542259

IUPAC2-[4-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]oxan-4-yl]acetonitrile
SMILESN#CCC1(c2ccc(CN3CCC[C@H](c4ccccc4)S3(=O)=O)c(F)c2)CCOCC1
InChIInChI=1S/C24H27FN2O3S/c25-22-17-21(24(10-13-26)11-15-30-16-12-24)9-8-20(22)18-27-14-4-7-23(31(27,28)29)19-5-2-1-3-6-19/h1-3,5-6,8-9,17,23H,4,7,10-12,14-16,18H2/t23-/m1/s1
InChIKeyWUDWRAWQYRGBBI-HSZRJFAPSA-N
MW442.56 g/mol
LogP4.45
Rot. Bonds5

About 2-[4-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]oxan-4-yl]acetonitrile

2-[4-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]oxan-4-yl]acetonitrile (PubChem CID 139542259) has the molecular formula C24H27FN2O3S and a molecular weight of 442.56 g/mol. Its IUPAC name is 2-[4-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]oxan-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]oxan-4-yl]acetonitrile
PubChem CID139542259
Molecular FormulaC24H27FN2O3S
Molecular Weight442.56 g/mol
Exact Mass442.17
IUPAC Name2-[4-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]oxan-4-yl]acetonitrile
SMILESN#CCC1(c2ccc(CN3CCC[C@H](c4ccccc4)S3(=O)=O)c(F)c2)CCOCC1
InChIInChI=1S/C24H27FN2O3S/c25-22-17-21(24(10-13-26)11-15-30-16-12-24)9-8-20(22)18-27-14-4-7-23(31(27,28)29)19-5-2-1-3-6-19/h1-3,5-6,8-9,17,23H,4,7,10-12,14-16,18H2/t23-/m1/s1
InChIKeyWUDWRAWQYRGBBI-HSZRJFAPSA-N
XLogP4.45
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[4-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]oxan-4-yl]acetonitrile with MolForge

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Related Compounds

US9751873, Example 100
CID 118222980
US9751873, Example 121
CID 118222992
US9751873, Example 57
CID 118223097
US9751873, Example 128
CID 118223127
US9751873, Example 101
CID 118223159
(3S,6R)-2-[[4-(3,6-dihydro-2H-pyran-4-yl)-2-fluorophenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide
CID 118222989
8-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile
CID 118225297
3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]propanenitrile
CID 118232468
2-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]acetonitrile
CID 118232485
(E)-3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]prop-2-enenitrile
CID 118232488
[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]methanamine
CID 118232504
4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-amine
CID 118232535

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]oxan-4-yl]acetonitrile?
The IUPAC name of 2-[4-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]oxan-4-yl]acetonitrile (CID 139542259) is 2-[4-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]oxan-4-yl]acetonitrile.
What is the SMILES notation for 2-[4-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]oxan-4-yl]acetonitrile?
The canonical SMILES for 2-[4-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]oxan-4-yl]acetonitrile is N#CCC1(c2ccc(CN3CCC[C@H](c4ccccc4)S3(=O)=O)c(F)c2)CCOCC1.
What is the InChIKey of 2-[4-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]oxan-4-yl]acetonitrile?
The InChIKey is WUDWRAWQYRGBBI-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H27FN2O3S/c25-22-17-21(24(10-13-26)11-15-30-16-12-24)9-8-20(22)18-27-14-4-7-23(31(27,28)29)19-5-2-1-3-6-19/h1-3,5-6,8-9,17,23H,4,7,10-12,14-16,18H2/t23-/m1/s1.
What are the key properties of 2-[4-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]oxan-4-yl]acetonitrile?
2-[4-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]oxan-4-yl]acetonitrile has a molecular weight of 442.56 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]oxan-4-yl]acetonitrile is sourced from PubChem (CID 139542259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).