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

C25H29FN2OS — CID 139542286

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

2-[4-[3-fluoro-4-[[(3S)-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]acetonitrile (PubChem CID 139542286) has the molecular formula C25H29FN2OS and a molecular weight of 424.59 g/mol. Its IUPAC name is 2-[4-[3-fluoro-4-[[(3S)-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[3-fluoro-4-[[(3S)-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]acetonitrile
• PubChem CID: 139542286
• Molecular Formula: C25H29FN2OS
• Molecular Weight: 424.59 g/mol
• Exact Mass: 424.20
• IUPAC Name: 2-[4-[3-fluoro-4-[[(3S)-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]acetonitrile
• SMILES: C[C@H]1CCC(c2ccccc2)SN1Cc1ccc(C2(CC#N)CCOCC2)cc1F
• InChI: InChI=1S/C25H29FN2OS/c1-19-7-10-24(20-5-3-2-4-6-20)30-28(19)18-21-8-9-22(17-23(21)26)25(11-14-27)12-15-29-16-13-25/h2-6,8-9,17,19,24H,7,10-13,15-16,18H2,1H3/t19-,24?/m0/s1
• InChIKey: SKXHPMOYBCFVSS-XGLRFROISA-N
• XLogP: 6.16
• TPSA: 36.26 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.59
LogP ≤ 5	6.16
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 2-[4-[3-fluoro-4-[[(3S)-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]acetonitrile?

The IUPAC name of 2-[4-[3-fluoro-4-[[(3S)-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]acetonitrile (CID 139542286) is 2-[4-[3-fluoro-4-[[(3S)-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]acetonitrile.

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

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

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

The InChIKey is SKXHPMOYBCFVSS-XGLRFROISA-N. The full InChI is InChI=1S/C25H29FN2OS/c1-19-7-10-24(20-5-3-2-4-6-20)30-28(19)18-21-8-9-22(17-23(21)26)25(11-14-27)12-15-29-16-13-25/h2-6,8-9,17,19,24H,7,10-13,15-16,18H2,1H3/t19-,24?/m0/s1.

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

2-[4-[3-fluoro-4-[[(3S)-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]acetonitrile has a molecular weight of 424.59 g/mol, XLogP of 6.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-fluoro-4-[[(3S)-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]acetonitrile is sourced from PubChem (CID 139542286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).