tert-butyl 3-(4-fluorophenyl)-4-[(4R)-7-(1,2,4-thiadiazol-5-ylsulfamoyl)-3,4-dihydro-2H-chromen-4-yl]piperazine-1-carboxylate

C26H30FN5O5S2 — CID 145285420

About tert-butyl 3-(4-fluorophenyl)-4-[(4R)-7-(1,2,4-thiadiazol-5-ylsulfamoyl)-3,4-dihydro-2H-chromen-4-yl]piperazine-1-carboxylate

tert-butyl 3-(4-fluorophenyl)-4-[(4R)-7-(1,2,4-thiadiazol-5-ylsulfamoyl)-3,4-dihydro-2H-chromen-4-yl]piperazine-1-carboxylate (PubChem CID 145285420) has the molecular formula C26H30FN5O5S2 and a molecular weight of 575.69 g/mol. Its IUPAC name is tert-butyl 3-(4-fluorophenyl)-4-[(4R)-7-(1,2,4-thiadiazol-5-ylsulfamoyl)-3,4-dihydro-2H-chromen-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-(4-fluorophenyl)-4-[(4R)-7-(1,2,4-thiadiazol-5-ylsulfamoyl)-3,4-dihydro-2H-chromen-4-yl]piperazine-1-carboxylate
• PubChem CID: 145285420
• Molecular Formula: C26H30FN5O5S2
• Molecular Weight: 575.69 g/mol
• Exact Mass: 575.17
• IUPAC Name: tert-butyl 3-(4-fluorophenyl)-4-[(4R)-7-(1,2,4-thiadiazol-5-ylsulfamoyl)-3,4-dihydro-2H-chromen-4-yl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN([C@@H]2CCOc3cc(S(=O)(=O)Nc4ncns4)ccc32)C(c2ccc(F)cc2)C1
• InChI: InChI=1S/C26H30FN5O5S2/c1-26(2,3)37-25(33)31-11-12-32(22(15-31)17-4-6-18(27)7-5-17)21-10-13-36-23-14-19(8-9-20(21)23)39(34,35)30-24-28-16-29-38-24/h4-9,14,16,21-22H,10-13,15H2,1-3H3,(H,28,29,30)/t21-,22?/m1/s1
• InChIKey: JMHOAQAZHMWONX-ZMFCMNQTSA-N
• XLogP: 4.60
• TPSA: 113.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.69
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-fluorophenyl)-4-[(4R)-7-(1,2,4-thiadiazol-5-ylsulfamoyl)-3,4-dihydro-2H-chromen-4-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 3-(4-fluorophenyl)-4-[(4R)-7-(1,2,4-thiadiazol-5-ylsulfamoyl)-3,4-dihydro-2H-chromen-4-yl]piperazine-1-carboxylate (CID 145285420) is tert-butyl 3-(4-fluorophenyl)-4-[(4R)-7-(1,2,4-thiadiazol-5-ylsulfamoyl)-3,4-dihydro-2H-chromen-4-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-(4-fluorophenyl)-4-[(4R)-7-(1,2,4-thiadiazol-5-ylsulfamoyl)-3,4-dihydro-2H-chromen-4-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 3-(4-fluorophenyl)-4-[(4R)-7-(1,2,4-thiadiazol-5-ylsulfamoyl)-3,4-dihydro-2H-chromen-4-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN([C@@H]2CCOc3cc(S(=O)(=O)Nc4ncns4)ccc32)C(c2ccc(F)cc2)C1.

What is the InChIKey of tert-butyl 3-(4-fluorophenyl)-4-[(4R)-7-(1,2,4-thiadiazol-5-ylsulfamoyl)-3,4-dihydro-2H-chromen-4-yl]piperazine-1-carboxylate?

The InChIKey is JMHOAQAZHMWONX-ZMFCMNQTSA-N. The full InChI is InChI=1S/C26H30FN5O5S2/c1-26(2,3)37-25(33)31-11-12-32(22(15-31)17-4-6-18(27)7-5-17)21-10-13-36-23-14-19(8-9-20(21)23)39(34,35)30-24-28-16-29-38-24/h4-9,14,16,21-22H,10-13,15H2,1-3H3,(H,28,29,30)/t21-,22?/m1/s1.

What are the key properties of tert-butyl 3-(4-fluorophenyl)-4-[(4R)-7-(1,2,4-thiadiazol-5-ylsulfamoyl)-3,4-dihydro-2H-chromen-4-yl]piperazine-1-carboxylate?

tert-butyl 3-(4-fluorophenyl)-4-[(4R)-7-(1,2,4-thiadiazol-5-ylsulfamoyl)-3,4-dihydro-2H-chromen-4-yl]piperazine-1-carboxylate has a molecular weight of 575.69 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-(4-fluorophenyl)-4-[(4R)-7-(1,2,4-thiadiazol-5-ylsulfamoyl)-3,4-dihydro-2H-chromen-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 145285420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).