3-[4-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]oxan-4-yl]propanenitrile

C26H33FN2O3S — CID 129114819

About 3-[4-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]oxan-4-yl]propanenitrile

3-[4-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]oxan-4-yl]propanenitrile (PubChem CID 129114819) has the molecular formula C26H33FN2O3S and a molecular weight of 472.63 g/mol. Its IUPAC name is 3-[4-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]oxan-4-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-[4-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]oxan-4-yl]propanenitrile
• PubChem CID: 129114819
• Molecular Formula: C26H33FN2O3S
• Molecular Weight: 472.63 g/mol
• Exact Mass: 472.22
• IUPAC Name: 3-[4-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]oxan-4-yl]propanenitrile
• SMILES: C[C@H]1CC[C@H](c2ccccc2)S(O)(O)N1Cc1ccc(C2(CCC#N)CCOCC2)cc1F
• InChI: InChI=1S/C26H33FN2O3S/c1-20-8-11-25(21-6-3-2-4-7-21)33(30,31)29(20)19-22-9-10-23(18-24(22)27)26(12-5-15-28)13-16-32-17-14-26/h2-4,6-7,9-10,18,20,25,30-31H,5,8,11-14,16-17,19H2,1H3/t20-,25+/m0/s1
• InChIKey: ALSMBWUHDMGORR-NBGIEHNGSA-N
• XLogP: 6.57
• TPSA: 76.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.63
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]oxan-4-yl]propanenitrile?

The IUPAC name of 3-[4-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]oxan-4-yl]propanenitrile (CID 129114819) is 3-[4-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]oxan-4-yl]propanenitrile.

What is the SMILES notation for 3-[4-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]oxan-4-yl]propanenitrile?

The canonical SMILES for 3-[4-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]oxan-4-yl]propanenitrile is C[C@H]1CC[C@H](c2ccccc2)S(O)(O)N1Cc1ccc(C2(CCC#N)CCOCC2)cc1F.

What is the InChIKey of 3-[4-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]oxan-4-yl]propanenitrile?

The InChIKey is ALSMBWUHDMGORR-NBGIEHNGSA-N. The full InChI is InChI=1S/C26H33FN2O3S/c1-20-8-11-25(21-6-3-2-4-7-21)33(30,31)29(20)19-22-9-10-23(18-24(22)27)26(12-5-15-28)13-16-32-17-14-26/h2-4,6-7,9-10,18,20,25,30-31H,5,8,11-14,16-17,19H2,1H3/t20-,25+/m0/s1.

What are the key properties of 3-[4-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]oxan-4-yl]propanenitrile?

3-[4-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]oxan-4-yl]propanenitrile has a molecular weight of 472.63 g/mol, XLogP of 6.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]oxan-4-yl]propanenitrile is sourced from PubChem (CID 129114819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).