3-[4-[3-fluoro-4-[[(3S)-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]propanenitrile

C26H31FN2OS — CID 139542314

About 3-[4-[3-fluoro-4-[[(3S)-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]propanenitrile

3-[4-[3-fluoro-4-[[(3S)-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]propanenitrile (PubChem CID 139542314) has the molecular formula C26H31FN2OS and a molecular weight of 438.61 g/mol. Its IUPAC name is 3-[4-[3-fluoro-4-[[(3S)-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-[4-[3-fluoro-4-[[(3S)-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]propanenitrile
• PubChem CID: 139542314
• Molecular Formula: C26H31FN2OS
• Molecular Weight: 438.61 g/mol
• Exact Mass: 438.21
• IUPAC Name: 3-[4-[3-fluoro-4-[[(3S)-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]propanenitrile
• SMILES: C[C@H]1CCC(c2ccccc2)SN1Cc1ccc(C2(CCC#N)CCOCC2)cc1F
• InChI: InChI=1S/C26H31FN2OS/c1-20-8-11-25(21-6-3-2-4-7-21)31-29(20)19-22-9-10-23(18-24(22)27)26(12-5-15-28)13-16-30-17-14-26/h2-4,6-7,9-10,18,20,25H,5,8,11-14,16-17,19H2,1H3/t20-,25?/m0/s1
• InChIKey: HOPLEDLWTWLPNX-JINQPTGOSA-N
• XLogP: 6.55
• TPSA: 36.26 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.61
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-fluoro-4-[[(3S)-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]propanenitrile?

The IUPAC name of 3-[4-[3-fluoro-4-[[(3S)-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]propanenitrile (CID 139542314) is 3-[4-[3-fluoro-4-[[(3S)-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]propanenitrile.

What is the SMILES notation for 3-[4-[3-fluoro-4-[[(3S)-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]propanenitrile?

The canonical SMILES for 3-[4-[3-fluoro-4-[[(3S)-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]propanenitrile is C[C@H]1CCC(c2ccccc2)SN1Cc1ccc(C2(CCC#N)CCOCC2)cc1F.

What is the InChIKey of 3-[4-[3-fluoro-4-[[(3S)-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]propanenitrile?

The InChIKey is HOPLEDLWTWLPNX-JINQPTGOSA-N. The full InChI is InChI=1S/C26H31FN2OS/c1-20-8-11-25(21-6-3-2-4-7-21)31-29(20)19-22-9-10-23(18-24(22)27)26(12-5-15-28)13-16-30-17-14-26/h2-4,6-7,9-10,18,20,25H,5,8,11-14,16-17,19H2,1H3/t20-,25?/m0/s1.

What are the key properties of 3-[4-[3-fluoro-4-[[(3S)-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]propanenitrile?

3-[4-[3-fluoro-4-[[(3S)-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]propanenitrile has a molecular weight of 438.61 g/mol, XLogP of 6.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-fluoro-4-[[(3S)-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]propanenitrile is sourced from PubChem (CID 139542314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).