4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carbonitrile

C24H26F2N2O3S — CID 129114765

IUPAC4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carbonitrile
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(C#N)CCOCC2)cc1F
InChIInChI=1S/C24H26F2N2O3S/c1-17-7-8-23(18-5-3-2-4-6-18)32(29,30)28(17)15-19-13-22(26)20(14-21(19)25)24(16-27)9-11-31-12-10-24/h2-6,13-14,17,23H,7-12,15H2,1H3/t17-,23+/m0/s1
InChIKeyRYMARXJIMSGSNS-GAJHUEQPSA-N
MW460.55 g/mol
LogP4.59
Rot. Bonds4

About 4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carbonitrile

4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carbonitrile (PubChem CID 129114765) has the molecular formula C24H26F2N2O3S and a molecular weight of 460.55 g/mol. Its IUPAC name is 4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carbonitrile.

Molecular Properties

Compound Name4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carbonitrile
PubChem CID129114765
Molecular FormulaC24H26F2N2O3S
Molecular Weight460.55 g/mol
Exact Mass460.16
IUPAC Name4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carbonitrile
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(C#N)CCOCC2)cc1F
InChIInChI=1S/C24H26F2N2O3S/c1-17-7-8-23(18-5-3-2-4-6-18)32(29,30)28(17)15-19-13-22(26)20(14-21(19)25)24(16-27)9-11-31-12-10-24/h2-6,13-14,17,23H,7-12,15H2,1H3/t17-,23+/m0/s1
InChIKeyRYMARXJIMSGSNS-GAJHUEQPSA-N
XLogP4.59
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.55
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carbonitrile with MolForge

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Related Compounds

US9751873, Example 113
CID 118222938
US9751873, Example 100
CID 118222980
US9751873, Example 121
CID 118222992
US9751873, Example 116
CID 118223056
US9751873, Example 57
CID 118223097
US9751873, Example 135
CID 118223122
US9751873, Example 128
CID 118223127
US9751873, Example 101
CID 118223159
4-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]benzonitrile
CID 117796430
(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]propanamide
CID 118232466

Frequently Asked Questions

What is the IUPAC name of 4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carbonitrile?
The IUPAC name of 4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carbonitrile (CID 129114765) is 4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carbonitrile.
What is the SMILES notation for 4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carbonitrile?
The canonical SMILES for 4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carbonitrile is C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(C#N)CCOCC2)cc1F.
What is the InChIKey of 4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carbonitrile?
The InChIKey is RYMARXJIMSGSNS-GAJHUEQPSA-N. The full InChI is InChI=1S/C24H26F2N2O3S/c1-17-7-8-23(18-5-3-2-4-6-18)32(29,30)28(17)15-19-13-22(26)20(14-21(19)25)24(16-27)9-11-31-12-10-24/h2-6,13-14,17,23H,7-12,15H2,1H3/t17-,23+/m0/s1.
What are the key properties of 4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carbonitrile?
4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carbonitrile has a molecular weight of 460.55 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carbonitrile is sourced from PubChem (CID 129114765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).