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

C27H33N7O4S2 — CID 145146600

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

tert-butyl 5-[[5-[3-(2-aminoethylsulfanylamino)phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate (PubChem CID 145146600) has the molecular formula C27H33N7O4S2 and a molecular weight of 583.74 g/mol. Its IUPAC name is tert-butyl 5-[[5-[3-(2-aminoethylsulfanylamino)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-(2-aminoethylsulfanylamino)phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate
• PubChem CID: 145146600
• Molecular Formula: C27H33N7O4S2
• Molecular Weight: 583.74 g/mol
• Exact Mass: 583.20
• IUPAC Name: tert-butyl 5-[[5-[3-(2-aminoethylsulfanylamino)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(NSCCN)c2)s1
• InChI: InChI=1S/C27H33N7O4S2/c1-26(2,3)37-24(35)33(20-10-11-21-18(15-20)16-29-34(21)25(36)38-27(4,5)6)23-31-30-22(40-23)17-8-7-9-19(14-17)32-39-13-12-28/h7-11,14-16,32H,12-13,28H2,1-6H3
• InChIKey: MKCMIQZHLJXZEL-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 137.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	583.74
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[5-[3-(2-aminoethylsulfanylamino)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-(2-aminoethylsulfanylamino)phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate (CID 145146600) is tert-butyl 5-[[5-[3-(2-aminoethylsulfanylamino)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-(2-aminoethylsulfanylamino)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-(2-aminoethylsulfanylamino)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(NSCCN)c2)s1.

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

The InChIKey is MKCMIQZHLJXZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O4S2/c1-26(2,3)37-24(35)33(20-10-11-21-18(15-20)16-29-34(21)25(36)38-27(4,5)6)23-31-30-22(40-23)17-8-7-9-19(14-17)32-39-13-12-28/h7-11,14-16,32H,12-13,28H2,1-6H3.

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

tert-butyl 5-[[5-[3-(2-aminoethylsulfanylamino)phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate has a molecular weight of 583.74 g/mol, XLogP of 6.43, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[[5-[3-(2-aminoethylsulfanylamino)phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate is sourced from PubChem (CID 145146600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).