1-[4-[1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-6-[[3-(fluoromethyl)oxetan-3-yl]amino]sulfanylindazol-4-yl]piperazin-1-yl]-2-methylpropan-1-one

C24H30FN7O2S2 — CID 169147732

About 1-[4-[1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-6-[[3-(fluoromethyl)oxetan-3-yl]amino]sulfanylindazol-4-yl]piperazin-1-yl]-2-methylpropan-1-one

1-[4-[1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-6-[[3-(fluoromethyl)oxetan-3-yl]amino]sulfanylindazol-4-yl]piperazin-1-yl]-2-methylpropan-1-one (PubChem CID 169147732) has the molecular formula C24H30FN7O2S2 and a molecular weight of 531.68 g/mol. Its IUPAC name is 1-[4-[1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-6-[[3-(fluoromethyl)oxetan-3-yl]amino]sulfanylindazol-4-yl]piperazin-1-yl]-2-methylpropan-1-one.

Molecular Properties

• Compound Name: 1-[4-[1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-6-[[3-(fluoromethyl)oxetan-3-yl]amino]sulfanylindazol-4-yl]piperazin-1-yl]-2-methylpropan-1-one
• PubChem CID: 169147732
• Molecular Formula: C24H30FN7O2S2
• Molecular Weight: 531.68 g/mol
• Exact Mass: 531.19
• IUPAC Name: 1-[4-[1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-6-[[3-(fluoromethyl)oxetan-3-yl]amino]sulfanylindazol-4-yl]piperazin-1-yl]-2-methylpropan-1-one
• SMILES: CC(C)C(=O)N1CCN(c2cc(SNC3(CF)COC3)cc3c2cnn3-c2nnc(C3CC3)s2)CC1
• InChI: InChI=1S/C24H30FN7O2S2/c1-15(2)22(33)31-7-5-30(6-8-31)19-9-17(36-29-24(12-25)13-34-14-24)10-20-18(19)11-26-32(20)23-28-27-21(35-23)16-3-4-16/h9-11,15-16,29H,3-8,12-14H2,1-2H3
• InChIKey: QRAXNLIIFLUXLN-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 88.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.68
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-6-[[3-(fluoromethyl)oxetan-3-yl]amino]sulfanylindazol-4-yl]piperazin-1-yl]-2-methylpropan-1-one?

The IUPAC name of 1-[4-[1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-6-[[3-(fluoromethyl)oxetan-3-yl]amino]sulfanylindazol-4-yl]piperazin-1-yl]-2-methylpropan-1-one (CID 169147732) is 1-[4-[1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-6-[[3-(fluoromethyl)oxetan-3-yl]amino]sulfanylindazol-4-yl]piperazin-1-yl]-2-methylpropan-1-one.

What is the SMILES notation for 1-[4-[1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-6-[[3-(fluoromethyl)oxetan-3-yl]amino]sulfanylindazol-4-yl]piperazin-1-yl]-2-methylpropan-1-one?

The canonical SMILES for 1-[4-[1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-6-[[3-(fluoromethyl)oxetan-3-yl]amino]sulfanylindazol-4-yl]piperazin-1-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CCN(c2cc(SNC3(CF)COC3)cc3c2cnn3-c2nnc(C3CC3)s2)CC1.

What is the InChIKey of 1-[4-[1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-6-[[3-(fluoromethyl)oxetan-3-yl]amino]sulfanylindazol-4-yl]piperazin-1-yl]-2-methylpropan-1-one?

The InChIKey is QRAXNLIIFLUXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN7O2S2/c1-15(2)22(33)31-7-5-30(6-8-31)19-9-17(36-29-24(12-25)13-34-14-24)10-20-18(19)11-26-32(20)23-28-27-21(35-23)16-3-4-16/h9-11,15-16,29H,3-8,12-14H2,1-2H3.

What are the key properties of 1-[4-[1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-6-[[3-(fluoromethyl)oxetan-3-yl]amino]sulfanylindazol-4-yl]piperazin-1-yl]-2-methylpropan-1-one?

1-[4-[1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-6-[[3-(fluoromethyl)oxetan-3-yl]amino]sulfanylindazol-4-yl]piperazin-1-yl]-2-methylpropan-1-one has a molecular weight of 531.68 g/mol, XLogP of 3.39, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-6-[[3-(fluoromethyl)oxetan-3-yl]amino]sulfanylindazol-4-yl]piperazin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 169147732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).