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

C27H35FN2O4S — CID 129114904

IUPACN-[[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]methyl]-N-methylacetamide
SMILESCC(=O)N(C)CC1(c2ccc(CN3[C@@H](C)CC[C@H](c4ccccc4)S3(=O)=O)c(F)c2)CCOCC1
InChIInChI=1S/C27H35FN2O4S/c1-20-9-12-26(22-7-5-4-6-8-22)35(32,33)30(20)18-23-10-11-24(17-25(23)28)27(13-15-34-16-14-27)19-29(3)21(2)31/h4-8,10-11,17,20,26H,9,12-16,18-19H2,1-3H3/t20-,26+/m0/s1
InChIKeyXDYZDGIRKLNVKN-RXFWQSSRSA-N
MW502.65 g/mol
LogP4.41
Rot. Bonds6

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

N-[[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]methyl]-N-methylacetamide (PubChem CID 129114904) has the molecular formula C27H35FN2O4S and a molecular weight of 502.65 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]methyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]methyl]-N-methylacetamide
PubChem CID129114904
Molecular FormulaC27H35FN2O4S
Molecular Weight502.65 g/mol
Exact Mass502.23
IUPAC NameN-[[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]methyl]-N-methylacetamide
SMILESCC(=O)N(C)CC1(c2ccc(CN3[C@@H](C)CC[C@H](c4ccccc4)S3(=O)=O)c(F)c2)CCOCC1
InChIInChI=1S/C27H35FN2O4S/c1-20-9-12-26(22-7-5-4-6-8-22)35(32,33)30(20)18-23-10-11-24(17-25(23)28)27(13-15-34-16-14-27)19-29(3)21(2)31/h4-8,10-11,17,20,26H,9,12-16,18-19H2,1-3H3/t20-,26+/m0/s1
InChIKeyXDYZDGIRKLNVKN-RXFWQSSRSA-N
XLogP4.41
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.65
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

US9751873, Example 89
CID 118223064
US9751873, Example 57
CID 118223097
US9751873, Example 101
CID 118223159
N-[2-(dimethylamino)ethyl]-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide
CID 129114814
4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carbonitrile
CID 129114849
4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-(2-hydroxy-2-methylpropyl)oxane-4-carboxamide
CID 129114881
3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]propanamide
CID 118232466
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]methylcarbamic acid
CID 118232489
ethyl 3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]propanoate
CID 118232493

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]methyl]-N-methylacetamide?
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]methyl]-N-methylacetamide (CID 129114904) is N-[[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]methyl]-N-methylacetamide.
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]methyl]-N-methylacetamide?
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]methyl]-N-methylacetamide is CC(=O)N(C)CC1(c2ccc(CN3[C@@H](C)CC[C@H](c4ccccc4)S3(=O)=O)c(F)c2)CCOCC1.
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]methyl]-N-methylacetamide?
The InChIKey is XDYZDGIRKLNVKN-RXFWQSSRSA-N. The full InChI is InChI=1S/C27H35FN2O4S/c1-20-9-12-26(22-7-5-4-6-8-22)35(32,33)30(20)18-23-10-11-24(17-25(23)28)27(13-15-34-16-14-27)19-29(3)21(2)31/h4-8,10-11,17,20,26H,9,12-16,18-19H2,1-3H3/t20-,26+/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]methyl]-N-methylacetamide?
N-[[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]methyl]-N-methylacetamide has a molecular weight of 502.65 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 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]methyl]-N-methylacetamide is sourced from PubChem (CID 129114904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).