[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenoxy]piperidin-1-yl]-imino-methyl-oxo-λ6-sulfane

C24H32FN3O4S2 — CID 118223002

IUPAC[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenoxy]piperidin-1-yl]-imino-methyl-oxo-λ6-sulfane
SMILES[H]N=S(C)(=O)N1CCC(Oc2ccc(CN3[C@@H](C)CC[C@H](c4ccccc4)S3(=O)=O)c(F)c2)CC1
InChIInChI=1S/C24H32FN3O4S2/c1-18-8-11-24(19-6-4-3-5-7-19)34(30,31)28(18)17-20-9-10-22(16-23(20)25)32-21-12-14-27(15-13-21)33(2,26)29/h3-7,9-10,16,18,21,24,26H,8,11-15,17H2,1-2H3/t18-,24+,33?/m0/s1
InChIKeyGLZDEPPOLPEWBJ-XZTGARFLSA-N
MW509.67 g/mol
LogP4.32
Rot. Bonds6

About [4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenoxy]piperidin-1-yl]-imino-methyl-oxo-λ6-sulfane

[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenoxy]piperidin-1-yl]-imino-methyl-oxo-λ6-sulfane (PubChem CID 118223002) has the molecular formula C24H32FN3O4S2 and a molecular weight of 509.67 g/mol. Its IUPAC name is [4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenoxy]piperidin-1-yl]-imino-methyl-oxo-λ6-sulfane.

Molecular Properties

Compound Name[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenoxy]piperidin-1-yl]-imino-methyl-oxo-λ6-sulfane
PubChem CID118223002
Molecular FormulaC24H32FN3O4S2
Molecular Weight509.67 g/mol
Exact Mass509.18
IUPAC Name[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenoxy]piperidin-1-yl]-imino-methyl-oxo-λ6-sulfane
SMILES[H]N=S(C)(=O)N1CCC(Oc2ccc(CN3[C@@H](C)CC[C@H](c4ccccc4)S3(=O)=O)c(F)c2)CC1
InChIInChI=1S/C24H32FN3O4S2/c1-18-8-11-24(19-6-4-3-5-7-19)34(30,31)28(18)17-20-9-10-22(16-23(20)25)32-21-12-14-27(15-13-21)33(2,26)29/h3-7,9-10,16,18,21,24,26H,8,11-15,17H2,1-2H3/t18-,24+,33?/m0/s1
InChIKeyGLZDEPPOLPEWBJ-XZTGARFLSA-N
XLogP4.32
TPSA90.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.67
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenoxy]piperidin-1-yl]-imino-methyl-oxo-λ6-sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenoxy]piperidin-1-yl]-imino-methyl-oxo-λ6-sulfane?
The IUPAC name of [4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenoxy]piperidin-1-yl]-imino-methyl-oxo-λ6-sulfane (CID 118223002) is [4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenoxy]piperidin-1-yl]-imino-methyl-oxo-λ6-sulfane.
What is the SMILES notation for [4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenoxy]piperidin-1-yl]-imino-methyl-oxo-λ6-sulfane?
The canonical SMILES for [4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenoxy]piperidin-1-yl]-imino-methyl-oxo-λ6-sulfane is [H]N=S(C)(=O)N1CCC(Oc2ccc(CN3[C@@H](C)CC[C@H](c4ccccc4)S3(=O)=O)c(F)c2)CC1.
What is the InChIKey of [4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenoxy]piperidin-1-yl]-imino-methyl-oxo-λ6-sulfane?
The InChIKey is GLZDEPPOLPEWBJ-XZTGARFLSA-N. The full InChI is InChI=1S/C24H32FN3O4S2/c1-18-8-11-24(19-6-4-3-5-7-19)34(30,31)28(18)17-20-9-10-22(16-23(20)25)32-21-12-14-27(15-13-21)33(2,26)29/h3-7,9-10,16,18,21,24,26H,8,11-15,17H2,1-2H3/t18-,24+,33?/m0/s1.
What are the key properties of [4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenoxy]piperidin-1-yl]-imino-methyl-oxo-λ6-sulfane?
[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenoxy]piperidin-1-yl]-imino-methyl-oxo-λ6-sulfane has a molecular weight of 509.67 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenoxy]piperidin-1-yl]-imino-methyl-oxo-λ6-sulfane is sourced from PubChem (CID 118223002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).