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

C25H29FN2O3S — CID 118232485

IUPAC2-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]acetonitrile
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(C2(CC#N)CCOCC2)cc1F
InChIInChI=1S/C25H29FN2O3S/c1-19-7-10-24(20-5-3-2-4-6-20)32(29,30)28(19)18-21-8-9-22(17-23(21)26)25(11-14-27)12-15-31-16-13-25/h2-6,8-9,17,19,24H,7,10-13,15-16,18H2,1H3/t19-,24+/m0/s1
InChIKeyOQXPKPCJJHSCGJ-YADARESESA-N
MW456.58 g/mol
LogP4.84
Rot. Bonds5

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

2-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]acetonitrile (PubChem CID 118232485) has the molecular formula C25H29FN2O3S and a molecular weight of 456.58 g/mol. Its IUPAC name is 2-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]acetonitrile
PubChem CID118232485
Molecular FormulaC25H29FN2O3S
Molecular Weight456.58 g/mol
Exact Mass456.19
IUPAC Name2-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]acetonitrile
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(C2(CC#N)CCOCC2)cc1F
InChIInChI=1S/C25H29FN2O3S/c1-19-7-10-24(20-5-3-2-4-6-20)32(29,30)28(19)18-21-8-9-22(17-23(21)26)25(11-14-27)12-15-31-16-13-25/h2-6,8-9,17,19,24H,7,10-13,15-16,18H2,1H3/t19-,24+/m0/s1
InChIKeyOQXPKPCJJHSCGJ-YADARESESA-N
XLogP4.84
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.58
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]acetonitrile?
The IUPAC name of 2-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]acetonitrile (CID 118232485) is 2-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]acetonitrile.
What is the SMILES notation for 2-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]acetonitrile?
The canonical SMILES for 2-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]acetonitrile is C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(C2(CC#N)CCOCC2)cc1F.
What is the InChIKey of 2-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]acetonitrile?
The InChIKey is OQXPKPCJJHSCGJ-YADARESESA-N. The full InChI is InChI=1S/C25H29FN2O3S/c1-19-7-10-24(20-5-3-2-4-6-20)32(29,30)28(19)18-21-8-9-22(17-23(21)26)25(11-14-27)12-15-31-16-13-25/h2-6,8-9,17,19,24H,7,10-13,15-16,18H2,1H3/t19-,24+/m0/s1.
What are the key properties of 2-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]acetonitrile?
2-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]acetonitrile has a molecular weight of 456.58 g/mol, XLogP of 4.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]acetonitrile is sourced from PubChem (CID 118232485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).