tert-butyl 5-[[5-[3-(methanesulfonamido)phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate

C26H30N6O6S2 — CID 122507589

About tert-butyl 5-[[5-[3-(methanesulfonamido)phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate

tert-butyl 5-[[5-[3-(methanesulfonamido)phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate (PubChem CID 122507589) has the molecular formula C26H30N6O6S2 and a molecular weight of 586.70 g/mol. Its IUPAC name is tert-butyl 5-[[5-[3-(methanesulfonamido)phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[[5-[3-(methanesulfonamido)phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate
• PubChem CID: 122507589
• Molecular Formula: C26H30N6O6S2
• Molecular Weight: 586.70 g/mol
• Exact Mass: 586.17
• IUPAC Name: tert-butyl 5-[[5-[3-(methanesulfonamido)phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N(c1ccc2c(cnn2C(=O)OC(C)(C)C)c1)c1nnc(-c2cccc(NS(C)(=O)=O)c2)s1
• InChI: InChI=1S/C26H30N6O6S2/c1-25(2,3)37-23(33)31(19-11-12-20-17(14-19)15-27-32(20)24(34)38-26(4,5)6)22-29-28-21(39-22)16-9-8-10-18(13-16)30-40(7,35)36/h8-15,30H,1-7H3
• InChIKey: QYAJEJVWRRJWNX-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 145.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	586.70
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[5-[3-(methanesulfonamido)phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate?

The IUPAC name of tert-butyl 5-[[5-[3-(methanesulfonamido)phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate (CID 122507589) is tert-butyl 5-[[5-[3-(methanesulfonamido)phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate.

What is the SMILES notation for tert-butyl 5-[[5-[3-(methanesulfonamido)phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate?

The canonical SMILES for tert-butyl 5-[[5-[3-(methanesulfonamido)phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate is CC(C)(C)OC(=O)N(c1ccc2c(cnn2C(=O)OC(C)(C)C)c1)c1nnc(-c2cccc(NS(C)(=O)=O)c2)s1.

What is the InChIKey of tert-butyl 5-[[5-[3-(methanesulfonamido)phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate?

The InChIKey is QYAJEJVWRRJWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O6S2/c1-25(2,3)37-23(33)31(19-11-12-20-17(14-19)15-27-32(20)24(34)38-26(4,5)6)22-29-28-21(39-22)16-9-8-10-18(13-16)30-40(7,35)36/h8-15,30H,1-7H3.

What are the key properties of tert-butyl 5-[[5-[3-(methanesulfonamido)phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate?

tert-butyl 5-[[5-[3-(methanesulfonamido)phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate has a molecular weight of 586.70 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[[5-[3-(methanesulfonamido)phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate is sourced from PubChem (CID 122507589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).