[3-fluoro-4-[5-[[1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]methoxy]-2-pyridinyl]phenyl]-methyl-methylidene-oxo-λ6-sulfane

C24H29FN4O2S2 — CID 88944721

About [3-fluoro-4-[5-[[1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]methoxy]-2-pyridinyl]phenyl]-methyl-methylidene-oxo-λ6-sulfane

[3-fluoro-4-[5-[[1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]methoxy]-2-pyridinyl]phenyl]-methyl-methylidene-oxo-λ6-sulfane (PubChem CID 88944721) has the molecular formula C24H29FN4O2S2 and a molecular weight of 488.65 g/mol. Its IUPAC name is [3-fluoro-4-[5-[[1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]methoxy]-2-pyridinyl]phenyl]-methyl-methylidene-oxo-λ6-sulfane.

Molecular Properties

• Compound Name: [3-fluoro-4-[5-[[1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]methoxy]-2-pyridinyl]phenyl]-methyl-methylidene-oxo-λ6-sulfane
• PubChem CID: 88944721
• Molecular Formula: C24H29FN4O2S2
• Molecular Weight: 488.65 g/mol
• Exact Mass: 488.17
• IUPAC Name: [3-fluoro-4-[5-[[1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]methoxy]-2-pyridinyl]phenyl]-methyl-methylidene-oxo-λ6-sulfane
• SMILES: C=S(C)(=O)c1ccc(-c2ccc(OCC3CCN(c4nc(C(C)C)ns4)CC3)cn2)c(F)c1
• InChI: InChI=1S/C24H29FN4O2S2/c1-16(2)23-27-24(32-28-23)29-11-9-17(10-12-29)15-31-18-5-8-22(26-14-18)20-7-6-19(13-21(20)25)33(3,4)30/h5-8,13-14,16-17H,3,9-12,15H2,1-2,4H3
• InChIKey: MOTPIPPWHSNYBK-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 68.21 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.65
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-[5-[[1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]methoxy]-2-pyridinyl]phenyl]-methyl-methylidene-oxo-λ6-sulfane?

The IUPAC name of [3-fluoro-4-[5-[[1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]methoxy]-2-pyridinyl]phenyl]-methyl-methylidene-oxo-λ6-sulfane (CID 88944721) is [3-fluoro-4-[5-[[1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]methoxy]-2-pyridinyl]phenyl]-methyl-methylidene-oxo-λ6-sulfane.

What is the SMILES notation for [3-fluoro-4-[5-[[1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]methoxy]-2-pyridinyl]phenyl]-methyl-methylidene-oxo-λ6-sulfane?

The canonical SMILES for [3-fluoro-4-[5-[[1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]methoxy]-2-pyridinyl]phenyl]-methyl-methylidene-oxo-λ6-sulfane is C=S(C)(=O)c1ccc(-c2ccc(OCC3CCN(c4nc(C(C)C)ns4)CC3)cn2)c(F)c1.

What is the InChIKey of [3-fluoro-4-[5-[[1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]methoxy]-2-pyridinyl]phenyl]-methyl-methylidene-oxo-λ6-sulfane?

The InChIKey is MOTPIPPWHSNYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4O2S2/c1-16(2)23-27-24(32-28-23)29-11-9-17(10-12-29)15-31-18-5-8-22(26-14-18)20-7-6-19(13-21(20)25)33(3,4)30/h5-8,13-14,16-17H,3,9-12,15H2,1-2,4H3.

What are the key properties of [3-fluoro-4-[5-[[1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]methoxy]-2-pyridinyl]phenyl]-methyl-methylidene-oxo-λ6-sulfane?

[3-fluoro-4-[5-[[1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]methoxy]-2-pyridinyl]phenyl]-methyl-methylidene-oxo-λ6-sulfane has a molecular weight of 488.65 g/mol, XLogP of 4.86, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-fluoro-4-[5-[[1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]methoxy]-2-pyridinyl]phenyl]-methyl-methylidene-oxo-λ6-sulfane is sourced from PubChem (CID 88944721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).