tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[3-(1,3-oxazol-5-yl)phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;N-(1H-isoindol-5-yl)-5-[3-(1,3-oxazol-5-yl)phenyl]-1,3,4-thiadiazol-2-amine;2,2,2-trifluoroacetic acid

C49H42F3N11O8S2 — CID 161268447

About tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[3-(1,3-oxazol-5-yl)phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;N-(1H-isoindol-5-yl)-5-[3-(1,3-oxazol-5-yl)phenyl]-1,3,4-thiadiazol-2-amine;2,2,2-trifluoroacetic acid

tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[3-(1,3-oxazol-5-yl)phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;N-(1H-isoindol-5-yl)-5-[3-(1,3-oxazol-5-yl)phenyl]-1,3,4-thiadiazol-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 161268447) has the molecular formula C49H42F3N11O8S2 and a molecular weight of 1034.07 g/mol. Its IUPAC name is tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[3-(1,3-oxazol-5-yl)phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;N-(1H-isoindol-5-yl)-5-[3-(1,3-oxazol-5-yl)phenyl]-1,3,4-thiadiazol-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[3-(1,3-oxazol-5-yl)phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;N-(1H-isoindol-5-yl)-5-[3-(1,3-oxazol-5-yl)phenyl]-1,3,4-thiadiazol-2-amine;2,2,2-trifluoroacetic acid
• PubChem CID: 161268447
• Molecular Formula: C49H42F3N11O8S2
• Molecular Weight: 1034.07 g/mol
• Exact Mass: 1033.26
• IUPAC Name: tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[3-(1,3-oxazol-5-yl)phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;N-(1H-isoindol-5-yl)-5-[3-(1,3-oxazol-5-yl)phenyl]-1,3,4-thiadiazol-2-amine;2,2,2-trifluoroacetic acid
• SMILES: C1=NCc2ccc(Nc3nnc(-c4cccc(-c5cnco5)c4)s3)cc21.CC(C)(C)OC(=O)N(c1ccc2c(cnn2C(=O)OC(C)(C)C)c1)c1nnc(-c2cccc(-c3cnco3)c2)s1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H28N6O5S.C19H13N5OS.C2HF3O2/c1-27(2,3)38-25(35)33(20-10-11-21-19(13-20)14-30-34(21)26(36)39-28(4,5)6)24-32-31-23(40-24)18-9-7-8-17(12-18)22-15-29-16-37-22;1-2-12(17-10-21-11-25-17)6-13(3-1)18-23-24-19(26-18)22-16-5-4-14-8-20-9-15(14)7-16;3-2(4,5)1(6)7/h7-16H,1-6H3;1-7,9-11H,8H2,(H,22,24);(H,6,7)
• InChIKey: LEPWDXANTZKYSG-UHFFFAOYSA-N
• XLogP: 12.24
• TPSA: 238.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 8
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1034.07
LogP ≤ 5	12.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[3-(1,3-oxazol-5-yl)phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;N-(1H-isoindol-5-yl)-5-[3-(1,3-oxazol-5-yl)phenyl]-1,3,4-thiadiazol-2-amine;2,2,2-trifluoroacetic acid?

The IUPAC name of tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[3-(1,3-oxazol-5-yl)phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;N-(1H-isoindol-5-yl)-5-[3-(1,3-oxazol-5-yl)phenyl]-1,3,4-thiadiazol-2-amine;2,2,2-trifluoroacetic acid (CID 161268447) is tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[3-(1,3-oxazol-5-yl)phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;N-(1H-isoindol-5-yl)-5-[3-(1,3-oxazol-5-yl)phenyl]-1,3,4-thiadiazol-2-amine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[3-(1,3-oxazol-5-yl)phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;N-(1H-isoindol-5-yl)-5-[3-(1,3-oxazol-5-yl)phenyl]-1,3,4-thiadiazol-2-amine;2,2,2-trifluoroacetic acid?

The canonical SMILES for tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[3-(1,3-oxazol-5-yl)phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;N-(1H-isoindol-5-yl)-5-[3-(1,3-oxazol-5-yl)phenyl]-1,3,4-thiadiazol-2-amine;2,2,2-trifluoroacetic acid is C1=NCc2ccc(Nc3nnc(-c4cccc(-c5cnco5)c4)s3)cc21.CC(C)(C)OC(=O)N(c1ccc2c(cnn2C(=O)OC(C)(C)C)c1)c1nnc(-c2cccc(-c3cnco3)c2)s1.O=C(O)C(F)(F)F.

What is the InChIKey of tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[3-(1,3-oxazol-5-yl)phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;N-(1H-isoindol-5-yl)-5-[3-(1,3-oxazol-5-yl)phenyl]-1,3,4-thiadiazol-2-amine;2,2,2-trifluoroacetic acid?

The InChIKey is LEPWDXANTZKYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O5S.C19H13N5OS.C2HF3O2/c1-27(2,3)38-25(35)33(20-10-11-21-19(13-20)14-30-34(21)26(36)39-28(4,5)6)24-32-31-23(40-24)18-9-7-8-17(12-18)22-15-29-16-37-22;1-2-12(17-10-21-11-25-17)6-13(3-1)18-23-24-19(26-18)22-16-5-4-14-8-20-9-15(14)7-16;3-2(4,5)1(6)7/h7-16H,1-6H3;1-7,9-11H,8H2,(H,22,24);(H,6,7).

What are the key properties of tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[3-(1,3-oxazol-5-yl)phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;N-(1H-isoindol-5-yl)-5-[3-(1,3-oxazol-5-yl)phenyl]-1,3,4-thiadiazol-2-amine;2,2,2-trifluoroacetic acid?

tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[3-(1,3-oxazol-5-yl)phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;N-(1H-isoindol-5-yl)-5-[3-(1,3-oxazol-5-yl)phenyl]-1,3,4-thiadiazol-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 1034.07 g/mol, XLogP of 12.24, 8 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[3-(1,3-oxazol-5-yl)phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;N-(1H-isoindol-5-yl)-5-[3-(1,3-oxazol-5-yl)phenyl]-1,3,4-thiadiazol-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 161268447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).