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

C25H29FN2O3S — CID 139542155

IUPAC3-[4-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]oxan-4-yl]propanenitrile
SMILESN#CCCC1(c2ccc(CN3CCC[C@H](c4ccccc4)S3(=O)=O)c(F)c2)CCOCC1
InChIInChI=1S/C25H29FN2O3S/c26-23-18-22(25(11-5-14-27)12-16-31-17-13-25)10-9-21(23)19-28-15-4-8-24(32(28,29)30)20-6-2-1-3-7-20/h1-3,6-7,9-10,18,24H,4-5,8,11-13,15-17,19H2/t24-/m1/s1
InChIKeyYREDAVNYDJAKEQ-XMMPIXPASA-N
MW456.58 g/mol
LogP4.84
Rot. Bonds6

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

3-[4-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]oxan-4-yl]propanenitrile (PubChem CID 139542155) has the molecular formula C25H29FN2O3S and a molecular weight of 456.58 g/mol. Its IUPAC name is 3-[4-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]oxan-4-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]oxan-4-yl]propanenitrile
PubChem CID139542155
Molecular FormulaC25H29FN2O3S
Molecular Weight456.58 g/mol
Exact Mass456.19
IUPAC Name3-[4-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]oxan-4-yl]propanenitrile
SMILESN#CCCC1(c2ccc(CN3CCC[C@H](c4ccccc4)S3(=O)=O)c(F)c2)CCOCC1
InChIInChI=1S/C25H29FN2O3S/c26-23-18-22(25(11-5-14-27)12-16-31-17-13-25)10-9-21(23)19-28-15-4-8-24(32(28,29)30)20-6-2-1-3-7-20/h1-3,6-7,9-10,18,24H,4-5,8,11-13,15-17,19H2/t24-/m1/s1
InChIKeyYREDAVNYDJAKEQ-XMMPIXPASA-N
XLogP4.84
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
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

Analyze 3-[4-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]oxan-4-yl]propanenitrile 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 3-[4-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]oxan-4-yl]propanenitrile?
The IUPAC name of 3-[4-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]oxan-4-yl]propanenitrile (CID 139542155) is 3-[4-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]oxan-4-yl]propanenitrile.
What is the SMILES notation for 3-[4-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]oxan-4-yl]propanenitrile?
The canonical SMILES for 3-[4-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]oxan-4-yl]propanenitrile is N#CCCC1(c2ccc(CN3CCC[C@H](c4ccccc4)S3(=O)=O)c(F)c2)CCOCC1.
What is the InChIKey of 3-[4-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]oxan-4-yl]propanenitrile?
The InChIKey is YREDAVNYDJAKEQ-XMMPIXPASA-N. The full InChI is InChI=1S/C25H29FN2O3S/c26-23-18-22(25(11-5-14-27)12-16-31-17-13-25)10-9-21(23)19-28-15-4-8-24(32(28,29)30)20-6-2-1-3-7-20/h1-3,6-7,9-10,18,24H,4-5,8,11-13,15-17,19H2/t24-/m1/s1.
What are the key properties of 3-[4-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]oxan-4-yl]propanenitrile?
3-[4-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]oxan-4-yl]propanenitrile has a molecular weight of 456.58 g/mol, XLogP of 4.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]oxan-4-yl]propanenitrile is sourced from PubChem (CID 139542155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).