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

C24H25N7O6S — CID 122507635

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

tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-(5-nitro-3-pyridinyl)-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate (PubChem CID 122507635) has the molecular formula C24H25N7O6S and a molecular weight of 539.57 g/mol. Its IUPAC name is tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-(5-nitro-3-pyridinyl)-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-(5-nitro-3-pyridinyl)-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate
• PubChem CID: 122507635
• Molecular Formula: C24H25N7O6S
• Molecular Weight: 539.57 g/mol
• Exact Mass: 539.16
• IUPAC Name: tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-(5-nitro-3-pyridinyl)-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N(c1ccc2c(cnn2C(=O)OC(C)(C)C)c1)c1nnc(-c2cncc([N+](=O)[O-])c2)s1
• InChI: InChI=1S/C24H25N7O6S/c1-23(2,3)36-21(32)29(20-28-27-19(38-20)15-10-17(31(34)35)13-25-11-15)16-7-8-18-14(9-16)12-26-30(18)22(33)37-24(4,5)6/h7-13H,1-6H3
• InChIKey: KEFPEAIBZQSKEE-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 155.47 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	539.57
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-(5-nitro-3-pyridinyl)-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate?

The IUPAC name of tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-(5-nitro-3-pyridinyl)-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate (CID 122507635) is tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-(5-nitro-3-pyridinyl)-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate.

What is the SMILES notation for tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-(5-nitro-3-pyridinyl)-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate?

The canonical SMILES for tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-(5-nitro-3-pyridinyl)-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate is CC(C)(C)OC(=O)N(c1ccc2c(cnn2C(=O)OC(C)(C)C)c1)c1nnc(-c2cncc([N+](=O)[O-])c2)s1.

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

The InChIKey is KEFPEAIBZQSKEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O6S/c1-23(2,3)36-21(32)29(20-28-27-19(38-20)15-10-17(31(34)35)13-25-11-15)16-7-8-18-14(9-16)12-26-30(18)22(33)37-24(4,5)6/h7-13H,1-6H3.

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

tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-(5-nitro-3-pyridinyl)-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate has a molecular weight of 539.57 g/mol, XLogP of 5.71, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-(5-nitro-3-pyridinyl)-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate is sourced from PubChem (CID 122507635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).