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

C26H33FN2O4S — CID 139542142

IUPAC3-[4-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]oxan-4-yl]-N-methylpropanamide
SMILESCNC(=O)CCC1(c2ccc(CN3CCC[C@H](c4ccccc4)S3(=O)=O)c(F)c2)CCOCC1
InChIInChI=1S/C26H33FN2O4S/c1-28-25(30)11-12-26(13-16-33-17-14-26)22-10-9-21(23(27)18-22)19-29-15-5-8-24(34(29,31)32)20-6-3-2-4-7-20/h2-4,6-7,9-10,18,24H,5,8,11-17,19H2,1H3,(H,28,30)/t24-/m1/s1
InChIKeyBTSPBYBEHPEYAY-XMMPIXPASA-N
MW488.63 g/mol
LogP4.07
Rot. Bonds7

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

3-[4-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]oxan-4-yl]-N-methylpropanamide (PubChem CID 139542142) has the molecular formula C26H33FN2O4S and a molecular weight of 488.63 g/mol. Its IUPAC name is 3-[4-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]oxan-4-yl]-N-methylpropanamide.

Molecular Properties

Compound Name3-[4-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]oxan-4-yl]-N-methylpropanamide
PubChem CID139542142
Molecular FormulaC26H33FN2O4S
Molecular Weight488.63 g/mol
Exact Mass488.21
IUPAC Name3-[4-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]oxan-4-yl]-N-methylpropanamide
SMILESCNC(=O)CCC1(c2ccc(CN3CCC[C@H](c4ccccc4)S3(=O)=O)c(F)c2)CCOCC1
InChIInChI=1S/C26H33FN2O4S/c1-28-25(30)11-12-26(13-16-33-17-14-26)22-10-9-21(23(27)18-22)19-29-15-5-8-24(34(29,31)32)20-6-3-2-4-7-20/h2-4,6-7,9-10,18,24H,5,8,11-17,19H2,1H3,(H,28,30)/t24-/m1/s1
InChIKeyBTSPBYBEHPEYAY-XMMPIXPASA-N
XLogP4.07
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.63
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]oxan-4-ol
CID 139542266
2-[4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]acetamide
CID 123725565
2-[[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]methoxy]acetic acid
CID 139528831
[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]methylcarbamic acid
CID 118232489
3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]oxan-4-yl]propanoic acid
CID 139528762
N-ethyl-4-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide
CID 139542406
ethyl 2-[[4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]methoxy]acetate
CID 123787721
methyl 4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxylate
CID 118232533
4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-amine
CID 123437580
4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-N-propyloxane-4-carboxamide
CID 123199015
2-[[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]amino]-N,N-dimethylacetamide
CID 129114745
1-[4-[4-[[(3S)-4,4-dioxo-3-phenyl-1,4,5-oxathiazepan-5-yl]methyl]-3-fluorophenyl]piperazin-1-yl]ethanone
CID 155554971

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]-N-methylpropanamide?
The IUPAC name of 3-[4-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]oxan-4-yl]-N-methylpropanamide (CID 139542142) is 3-[4-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]oxan-4-yl]-N-methylpropanamide.
What is the SMILES notation for 3-[4-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]oxan-4-yl]-N-methylpropanamide?
The canonical SMILES for 3-[4-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]oxan-4-yl]-N-methylpropanamide is CNC(=O)CCC1(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]-N-methylpropanamide?
The InChIKey is BTSPBYBEHPEYAY-XMMPIXPASA-N. The full InChI is InChI=1S/C26H33FN2O4S/c1-28-25(30)11-12-26(13-16-33-17-14-26)22-10-9-21(23(27)18-22)19-29-15-5-8-24(34(29,31)32)20-6-3-2-4-7-20/h2-4,6-7,9-10,18,24H,5,8,11-17,19H2,1H3,(H,28,30)/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]-N-methylpropanamide?
3-[4-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]oxan-4-yl]-N-methylpropanamide has a molecular weight of 488.63 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 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]-N-methylpropanamide is sourced from PubChem (CID 139542142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).