6-cyclohexyl-2-[[2,5-difluoro-4-[6-(1,2,4-triazol-4-yl)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]methyl]-3-methylthiazinane 1,1-dioxide

C25H33F2N5O2S — CID 118234044

About 6-cyclohexyl-2-[[2,5-difluoro-4-[6-(1,2,4-triazol-4-yl)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]methyl]-3-methylthiazinane 1,1-dioxide

6-cyclohexyl-2-[[2,5-difluoro-4-[6-(1,2,4-triazol-4-yl)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]methyl]-3-methylthiazinane 1,1-dioxide (PubChem CID 118234044) has the molecular formula C25H33F2N5O2S and a molecular weight of 505.64 g/mol. Its IUPAC name is 6-cyclohexyl-2-[[2,5-difluoro-4-[6-(1,2,4-triazol-4-yl)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]methyl]-3-methylthiazinane 1,1-dioxide.

Molecular Properties

• Compound Name: 6-cyclohexyl-2-[[2,5-difluoro-4-[6-(1,2,4-triazol-4-yl)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]methyl]-3-methylthiazinane 1,1-dioxide
• PubChem CID: 118234044
• Molecular Formula: C25H33F2N5O2S
• Molecular Weight: 505.64 g/mol
• Exact Mass: 505.23
• IUPAC Name: 6-cyclohexyl-2-[[2,5-difluoro-4-[6-(1,2,4-triazol-4-yl)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]methyl]-3-methylthiazinane 1,1-dioxide
• SMILES: CC1CCC(C2CCCCC2)S(=O)(=O)N1Cc1cc(F)c(N2CC3C(C2)C3n2cnnc2)cc1F
• InChI: InChI=1S/C25H33F2N5O2S/c1-16-7-8-24(17-5-3-2-4-6-17)35(33,34)32(16)11-18-9-22(27)23(10-21(18)26)30-12-19-20(13-30)25(19)31-14-28-29-15-31/h9-10,14-17,19-20,24-25H,2-8,11-13H2,1H3
• InChIKey: MWLKYFSHLFQJOM-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 71.33 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.64
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-cyclohexyl-2-[[2,5-difluoro-4-[6-(1,2,4-triazol-4-yl)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]methyl]-3-methylthiazinane 1,1-dioxide?

The IUPAC name of 6-cyclohexyl-2-[[2,5-difluoro-4-[6-(1,2,4-triazol-4-yl)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]methyl]-3-methylthiazinane 1,1-dioxide (CID 118234044) is 6-cyclohexyl-2-[[2,5-difluoro-4-[6-(1,2,4-triazol-4-yl)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]methyl]-3-methylthiazinane 1,1-dioxide.

What is the SMILES notation for 6-cyclohexyl-2-[[2,5-difluoro-4-[6-(1,2,4-triazol-4-yl)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]methyl]-3-methylthiazinane 1,1-dioxide?

The canonical SMILES for 6-cyclohexyl-2-[[2,5-difluoro-4-[6-(1,2,4-triazol-4-yl)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]methyl]-3-methylthiazinane 1,1-dioxide is CC1CCC(C2CCCCC2)S(=O)(=O)N1Cc1cc(F)c(N2CC3C(C2)C3n2cnnc2)cc1F.

What is the InChIKey of 6-cyclohexyl-2-[[2,5-difluoro-4-[6-(1,2,4-triazol-4-yl)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]methyl]-3-methylthiazinane 1,1-dioxide?

The InChIKey is MWLKYFSHLFQJOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F2N5O2S/c1-16-7-8-24(17-5-3-2-4-6-17)35(33,34)32(16)11-18-9-22(27)23(10-21(18)26)30-12-19-20(13-30)25(19)31-14-28-29-15-31/h9-10,14-17,19-20,24-25H,2-8,11-13H2,1H3.

What are the key properties of 6-cyclohexyl-2-[[2,5-difluoro-4-[6-(1,2,4-triazol-4-yl)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]methyl]-3-methylthiazinane 1,1-dioxide?

6-cyclohexyl-2-[[2,5-difluoro-4-[6-(1,2,4-triazol-4-yl)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]methyl]-3-methylthiazinane 1,1-dioxide has a molecular weight of 505.64 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclohexyl-2-[[2,5-difluoro-4-[6-(1,2,4-triazol-4-yl)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]methyl]-3-methylthiazinane 1,1-dioxide is sourced from PubChem (CID 118234044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).