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

C44H49N13O8S2 — CID 157106986

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

tert-butyl 5-[[5-(3-methoxycarbonylphenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;hydrazine;3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]benzohydrazide;hydrate (PubChem CID 157106986) has the molecular formula C44H49N13O8S2 and a molecular weight of 952.09 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;hydrazine;3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]benzohydrazide;hydrate.

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;hydrazine;3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]benzohydrazide;hydrate
• PubChem CID: 157106986
• Molecular Formula: C44H49N13O8S2
• Molecular Weight: 952.09 g/mol
• Exact Mass: 951.33
• IUPAC Name: tert-butyl 5-[[5-(3-methoxycarbonylphenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;hydrazine;3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]benzohydrazide;hydrate
• SMILES: COC(=O)c1cccc(-c2nnc(N(C(=O)OC(C)(C)C)c3ccc4c(cnn4C(=O)OC(C)(C)C)c3)s2)c1.NN.NNC(=O)c1cccc(-c2nnc(Nc3ccc4c(c3)C=NC4)s2)c1.O
• InChI: InChI=1S/C27H29N5O6S.C17H14N6OS.H4N2.H2O/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;18-21-15(24)10-2-1-3-11(6-10)16-22-23-17(25-16)20-14-5-4-12-8-19-9-13(12)7-14;1-2;/h8-15H,1-7H3;1-7,9H,8,18H2,(H,20,23)(H,21,24);1-2H2;1H2
• InChIKey: KOPLALCETKQXSF-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 314.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 8
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	952.09
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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;hydrazine;3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]benzohydrazide;hydrate?

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;hydrazine;3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]benzohydrazide;hydrate (CID 157106986) is tert-butyl 5-[[5-(3-methoxycarbonylphenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;hydrazine;3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]benzohydrazide;hydrate.

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;hydrazine;3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]benzohydrazide;hydrate?

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;hydrazine;3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]benzohydrazide;hydrate is COC(=O)c1cccc(-c2nnc(N(C(=O)OC(C)(C)C)c3ccc4c(cnn4C(=O)OC(C)(C)C)c3)s2)c1.NN.NNC(=O)c1cccc(-c2nnc(Nc3ccc4c(c3)C=NC4)s2)c1.O.

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;hydrazine;3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]benzohydrazide;hydrate?

The InChIKey is KOPLALCETKQXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O6S.C17H14N6OS.H4N2.H2O/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;18-21-15(24)10-2-1-3-11(6-10)16-22-23-17(25-16)20-14-5-4-12-8-19-9-13(12)7-14;1-2;/h8-15H,1-7H3;1-7,9H,8,18H2,(H,20,23)(H,21,24);1-2H2;1H2.

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;hydrazine;3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]benzohydrazide;hydrate?

tert-butyl 5-[[5-(3-methoxycarbonylphenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;hydrazine;3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]benzohydrazide;hydrate has a molecular weight of 952.09 g/mol, XLogP of 6.68, 8 rotatable bonds, 5 hydrogen bond donors, and 20 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;hydrazine;3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]benzohydrazide;hydrate is sourced from PubChem (CID 157106986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).