(1S)-1-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]oxan-4-yl]ethane-1,2-diol

C25H32FNO5S — CID 139528863

IUPAC(1S)-1-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]oxan-4-yl]ethane-1,2-diol
SMILESC[C@@H]1NC[C@@H](c2ccccc2)S(=O)(=O)C1Cc1ccc(C2([C@H](O)CO)CCOCC2)cc1F
InChIInChI=1S/C25H32FNO5S/c1-17-22(33(30,31)23(15-27-17)18-5-3-2-4-6-18)13-19-7-8-20(14-21(19)26)25(24(29)16-28)9-11-32-12-10-25/h2-8,14,17,22-24,27-29H,9-13,15-16H2,1H3/t17-,22?,23-,24+/m0/s1
InChIKeyMSNRQRQYHZIXCR-VVRXKDFOSA-N
MW477.60 g/mol
LogP2.29
Rot. Bonds6

About (1S)-1-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]oxan-4-yl]ethane-1,2-diol

(1S)-1-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]oxan-4-yl]ethane-1,2-diol (PubChem CID 139528863) has the molecular formula C25H32FNO5S and a molecular weight of 477.60 g/mol. Its IUPAC name is (1S)-1-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]oxan-4-yl]ethane-1,2-diol.

Molecular Properties

Compound Name(1S)-1-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]oxan-4-yl]ethane-1,2-diol
PubChem CID139528863
Molecular FormulaC25H32FNO5S
Molecular Weight477.60 g/mol
Exact Mass477.20
IUPAC Name(1S)-1-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]oxan-4-yl]ethane-1,2-diol
SMILESC[C@@H]1NC[C@@H](c2ccccc2)S(=O)(=O)C1Cc1ccc(C2([C@H](O)CO)CCOCC2)cc1F
InChIInChI=1S/C25H32FNO5S/c1-17-22(33(30,31)23(15-27-17)18-5-3-2-4-6-18)13-19-7-8-20(14-21(19)26)25(24(29)16-28)9-11-32-12-10-25/h2-8,14,17,22-24,27-29H,9-13,15-16H2,1H3/t17-,22?,23-,24+/m0/s1
InChIKeyMSNRQRQYHZIXCR-VVRXKDFOSA-N
XLogP2.29
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.60
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1S)-1-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]oxan-4-yl]ethane-1,2-diol with MolForge

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Launch Full Analysis

Related Compounds

3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]oxan-4-yl]propan-1-ol
CID 139528900
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
2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]propan-1-ol
CID 118223059
2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-2-(oxetan-3-yl)ethanol
CID 118222991
4-[4-[3-fluoro-4-[[(3S,6S)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]piperazin-1-yl]benzoic acid
CID 118222928
(3S,4R)-3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]oxane-4-carboxylic acid
CID 118222930
2-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]ethylamino]acetamide
CID 135325872
1-[4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-4-[(2R)-2,3-dihydroxypropoxy]piperidin-1-yl]ethanone
CID 139528913
ethyl 3-[4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]-3-hydroxypropanoate
CID 123671266
ethyl (3R)-3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]-3-hydroxypropanoate
CID 129129997
2-[1-acetyl-3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]azetidin-3-yl]oxyacetic acid
CID 139528827
4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-amine
CID 123437580

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]oxan-4-yl]ethane-1,2-diol?
The IUPAC name of (1S)-1-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]oxan-4-yl]ethane-1,2-diol (CID 139528863) is (1S)-1-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]oxan-4-yl]ethane-1,2-diol.
What is the SMILES notation for (1S)-1-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]oxan-4-yl]ethane-1,2-diol?
The canonical SMILES for (1S)-1-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]oxan-4-yl]ethane-1,2-diol is C[C@@H]1NC[C@@H](c2ccccc2)S(=O)(=O)C1Cc1ccc(C2([C@H](O)CO)CCOCC2)cc1F.
What is the InChIKey of (1S)-1-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]oxan-4-yl]ethane-1,2-diol?
The InChIKey is MSNRQRQYHZIXCR-VVRXKDFOSA-N. The full InChI is InChI=1S/C25H32FNO5S/c1-17-22(33(30,31)23(15-27-17)18-5-3-2-4-6-18)13-19-7-8-20(14-21(19)26)25(24(29)16-28)9-11-32-12-10-25/h2-8,14,17,22-24,27-29H,9-13,15-16H2,1H3/t17-,22?,23-,24+/m0/s1.
What are the key properties of (1S)-1-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]oxan-4-yl]ethane-1,2-diol?
(1S)-1-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]oxan-4-yl]ethane-1,2-diol has a molecular weight of 477.60 g/mol, XLogP of 2.29, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]oxan-4-yl]ethane-1,2-diol is sourced from PubChem (CID 139528863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).