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

C25H31FN2O5S — CID 129114791

IUPACN-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]-2-hydroxyacetamide
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(C2(NC(=O)CO)CCOCC2)cc1F
InChIInChI=1S/C25H31FN2O5S/c1-18-7-10-23(19-5-3-2-4-6-19)34(31,32)28(18)16-20-8-9-21(15-22(20)26)25(27-24(30)17-29)11-13-33-14-12-25/h2-6,8-9,15,18,23,29H,7,10-14,16-17H2,1H3,(H,27,30)/t18-,23+/m0/s1
InChIKeyAEUQCOSTMVUGNK-FDDCHVKYSA-N
MW490.60 g/mol
LogP3.00
Rot. Bonds6

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

N-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]-2-hydroxyacetamide (PubChem CID 129114791) has the molecular formula C25H31FN2O5S and a molecular weight of 490.60 g/mol. Its IUPAC name is N-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]-2-hydroxyacetamide.

Molecular Properties

Compound NameN-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]-2-hydroxyacetamide
PubChem CID129114791
Molecular FormulaC25H31FN2O5S
Molecular Weight490.60 g/mol
Exact Mass490.19
IUPAC NameN-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]-2-hydroxyacetamide
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(C2(NC(=O)CO)CCOCC2)cc1F
InChIInChI=1S/C25H31FN2O5S/c1-18-7-10-23(19-5-3-2-4-6-19)34(31,32)28(18)16-20-8-9-21(15-22(20)26)25(27-24(30)17-29)11-13-33-14-12-25/h2-6,8-9,15,18,23,29H,7,10-14,16-17H2,1H3,(H,27,30)/t18-,23+/m0/s1
InChIKeyAEUQCOSTMVUGNK-FDDCHVKYSA-N
XLogP3.00
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]-2-hydroxyacetamide?
The IUPAC name of N-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]-2-hydroxyacetamide (CID 129114791) is N-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]-2-hydroxyacetamide.
What is the SMILES notation for N-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]-2-hydroxyacetamide?
The canonical SMILES for N-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]-2-hydroxyacetamide is C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(C2(NC(=O)CO)CCOCC2)cc1F.
What is the InChIKey of N-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]-2-hydroxyacetamide?
The InChIKey is AEUQCOSTMVUGNK-FDDCHVKYSA-N. The full InChI is InChI=1S/C25H31FN2O5S/c1-18-7-10-23(19-5-3-2-4-6-19)34(31,32)28(18)16-20-8-9-21(15-22(20)26)25(27-24(30)17-29)11-13-33-14-12-25/h2-6,8-9,15,18,23,29H,7,10-14,16-17H2,1H3,(H,27,30)/t18-,23+/m0/s1.
What are the key properties of N-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]-2-hydroxyacetamide?
N-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]-2-hydroxyacetamide has a molecular weight of 490.60 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]-2-hydroxyacetamide is sourced from PubChem (CID 129114791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).