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

C52H60N12O10S3 — CID 161042880

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

tert-butyl 5-[[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[[5-[3-(ethylsulfonylamino)phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate (PubChem CID 161042880) has the molecular formula C52H60N12O10S3 and a molecular weight of 1109.33 g/mol. Its IUPAC name is tert-butyl 5-[[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[[5-[3-(ethylsulfonylamino)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-aminophenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[[5-[3-(ethylsulfonylamino)phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate
• PubChem CID: 161042880
• Molecular Formula: C52H60N12O10S3
• Molecular Weight: 1109.33 g/mol
• Exact Mass: 1108.37
• IUPAC Name: tert-butyl 5-[[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[[5-[3-(ethylsulfonylamino)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(N)c2)s1.CCS(=O)(=O)Nc1cccc(-c2nnc(N(C(=O)OC(C)(C)C)c3ccc4c(cnn4C(=O)OC(C)(C)C)c3)s2)c1
• InChI: InChI=1S/C27H32N6O6S2.C25H28N6O4S/c1-8-41(36,37)31-19-11-9-10-17(14-19)22-29-30-23(40-22)32(24(34)38-26(2,3)4)20-12-13-21-18(15-20)16-28-33(21)25(35)39-27(5,6)7;1-24(2,3)34-22(32)30(21-29-28-20(36-21)15-8-7-9-17(26)12-15)18-10-11-19-16(13-18)14-27-31(19)23(33)35-25(4,5)6/h9-16,31H,8H2,1-7H3;7-14H,26H2,1-6H3
• InChIKey: UBCMPTIXSFUMBX-UHFFFAOYSA-N
• XLogP: 12.17
• TPSA: 271.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 9
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1109.33
LogP ≤ 5	12.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[[5-[3-(ethylsulfonylamino)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-aminophenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[[5-[3-(ethylsulfonylamino)phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate (CID 161042880) is tert-butyl 5-[[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[[5-[3-(ethylsulfonylamino)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-aminophenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[[5-[3-(ethylsulfonylamino)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-aminophenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[[5-[3-(ethylsulfonylamino)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(N)c2)s1.CCS(=O)(=O)Nc1cccc(-c2nnc(N(C(=O)OC(C)(C)C)c3ccc4c(cnn4C(=O)OC(C)(C)C)c3)s2)c1.

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

The InChIKey is UBCMPTIXSFUMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O6S2.C25H28N6O4S/c1-8-41(36,37)31-19-11-9-10-17(14-19)22-29-30-23(40-22)32(24(34)38-26(2,3)4)20-12-13-21-18(15-20)16-28-33(21)25(35)39-27(5,6)7;1-24(2,3)34-22(32)30(21-29-28-20(36-21)15-8-7-9-17(26)12-15)18-10-11-19-16(13-18)14-27-31(19)23(33)35-25(4,5)6/h9-16,31H,8H2,1-7H3;7-14H,26H2,1-6H3.

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

tert-butyl 5-[[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[[5-[3-(ethylsulfonylamino)phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate has a molecular weight of 1109.33 g/mol, XLogP of 12.17, 9 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[[5-[3-(ethylsulfonylamino)phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate is sourced from PubChem (CID 161042880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).