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

C23H28F2N2O3S — CID 145227074

IUPAC4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-amine
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(N)CCOCC2)cc1F
InChIInChI=1S/C23H28F2N2O3S/c1-16-7-8-22(17-5-3-2-4-6-17)31(28,29)27(16)15-18-13-21(25)19(14-20(18)24)23(26)9-11-30-12-10-23/h2-6,13-14,16,22H,7-12,15,26H2,1H3/t16-,22+/m0/s1
InChIKeyCCGMGKBHNJPJFA-KSFYIVLOSA-N
MW450.55 g/mol
LogP3.98
Rot. Bonds4

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

4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-amine (PubChem CID 145227074) has the molecular formula C23H28F2N2O3S and a molecular weight of 450.55 g/mol. Its IUPAC name is 4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-amine.

Molecular Properties

Compound Name4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-amine
PubChem CID145227074
Molecular FormulaC23H28F2N2O3S
Molecular Weight450.55 g/mol
Exact Mass450.18
IUPAC Name4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-amine
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(N)CCOCC2)cc1F
InChIInChI=1S/C23H28F2N2O3S/c1-16-7-8-22(17-5-3-2-4-6-17)31(28,29)27(16)15-18-13-21(25)19(14-20(18)24)23(26)9-11-30-12-10-23/h2-6,13-14,16,22H,7-12,15,26H2,1H3/t16-,22+/m0/s1
InChIKeyCCGMGKBHNJPJFA-KSFYIVLOSA-N
XLogP3.98
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.55
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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]oxan-4-amine?
The IUPAC name of 4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-amine (CID 145227074) is 4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-amine.
What is the SMILES notation for 4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-amine?
The canonical SMILES for 4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-amine is C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(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]oxan-4-amine?
The InChIKey is CCGMGKBHNJPJFA-KSFYIVLOSA-N. The full InChI is InChI=1S/C23H28F2N2O3S/c1-16-7-8-22(17-5-3-2-4-6-17)31(28,29)27(16)15-18-13-21(25)19(14-20(18)24)23(26)9-11-30-12-10-23/h2-6,13-14,16,22H,7-12,15,26H2,1H3/t16-,22+/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]oxan-4-amine?
4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-amine has a molecular weight of 450.55 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 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]oxan-4-amine is sourced from PubChem (CID 145227074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).