tert-butyl 5-[[5-(3-methoxycarbonylphenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methyl 3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]benzoate

C55H61N9O13S2 — CID 157065735

About tert-butyl 5-[[5-(3-methoxycarbonylphenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methyl 3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]benzoate

tert-butyl 5-[[5-(3-methoxycarbonylphenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methyl 3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]benzoate (PubChem CID 157065735) has the molecular formula C55H61N9O13S2 and a molecular weight of 1120.28 g/mol. Its IUPAC name is tert-butyl 5-[[5-(3-methoxycarbonylphenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methyl 3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]benzoate.

Molecular Properties

• Compound Name: tert-butyl 5-[[5-(3-methoxycarbonylphenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methyl 3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]benzoate
• PubChem CID: 157065735
• Molecular Formula: C55H61N9O13S2
• Molecular Weight: 1120.28 g/mol
• Exact Mass: 1119.38
• IUPAC Name: tert-butyl 5-[[5-(3-methoxycarbonylphenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methyl 3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]benzoate
• SMILES: CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.COC(=O)c1cccc(-c2nnc(N(C(=O)OC(C)(C)C)c3ccc4c(cnn4C(=O)OC(C)(C)C)c3)s2)c1.COC(=O)c1cccc(-c2nnc(Nc3ccc4c(c3)C=NC4)s2)c1
• InChI: InChI=1S/C27H29N5O6S.C18H14N4O2S.C10H18O5/c1-26(2,3)37-24(34)31(23-30-29-21(39-23)16-9-8-10-17(13-16)22(33)36-7)19-11-12-20-18(14-19)15-28-32(20)25(35)38-27(4,5)6;1-24-17(23)12-4-2-3-11(7-12)16-21-22-18(25-16)20-15-6-5-13-9-19-10-14(13)8-15;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6/h8-15H,1-7H3;2-8,10H,9H2,1H3,(H,20,22);1-6H3
• InChIKey: ABVVEJDJYCPELT-UHFFFAOYSA-N
• XLogP: 12.74
• TPSA: 264.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 23
• Rotatable Bonds: 8
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1120.28
LogP ≤ 5	12.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[5-(3-methoxycarbonylphenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methyl 3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]benzoate?

The IUPAC name of tert-butyl 5-[[5-(3-methoxycarbonylphenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methyl 3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]benzoate (CID 157065735) is tert-butyl 5-[[5-(3-methoxycarbonylphenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methyl 3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]benzoate.

What is the SMILES notation for tert-butyl 5-[[5-(3-methoxycarbonylphenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methyl 3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]benzoate?

The canonical SMILES for tert-butyl 5-[[5-(3-methoxycarbonylphenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methyl 3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]benzoate is CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.COC(=O)c1cccc(-c2nnc(N(C(=O)OC(C)(C)C)c3ccc4c(cnn4C(=O)OC(C)(C)C)c3)s2)c1.COC(=O)c1cccc(-c2nnc(Nc3ccc4c(c3)C=NC4)s2)c1.

What is the InChIKey of tert-butyl 5-[[5-(3-methoxycarbonylphenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methyl 3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]benzoate?

The InChIKey is ABVVEJDJYCPELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O6S.C18H14N4O2S.C10H18O5/c1-26(2,3)37-24(34)31(23-30-29-21(39-23)16-9-8-10-17(13-16)22(33)36-7)19-11-12-20-18(14-19)15-28-32(20)25(35)38-27(4,5)6;1-24-17(23)12-4-2-3-11(7-12)16-21-22-18(25-16)20-15-6-5-13-9-19-10-14(13)8-15;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6/h8-15H,1-7H3;2-8,10H,9H2,1H3,(H,20,22);1-6H3.

What are the key properties of tert-butyl 5-[[5-(3-methoxycarbonylphenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methyl 3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]benzoate?

tert-butyl 5-[[5-(3-methoxycarbonylphenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methyl 3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]benzoate has a molecular weight of 1120.28 g/mol, XLogP of 12.74, 8 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[[5-(3-methoxycarbonylphenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methyl 3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]benzoate is sourced from PubChem (CID 157065735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).