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

C52H60N14O11S2 — CID 158433391

IUPACtert-butyl 5-[[5-(2-amino-4-pyridinyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-(2-nitro-4-pyridinyl)-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;oxolane
SMILESC1CCOC1.CC(C)(C)OC(=O)N(c1ccc2c(cnn2C(=O)OC(C)(C)C)c1)c1nnc(-c2ccnc(N)c2)s1.CC(C)(C)OC(=O)N(c1ccc2c(cnn2C(=O)OC(C)(C)C)c1)c1nnc(-c2ccnc([N+](=O)[O-])c2)s1
InChIInChI=1S/C24H25N7O6S.C24H27N7O4S.C4H8O/c1-23(2,3)36-21(32)29(20-28-27-19(38-20)14-9-10-25-18(12-14)31(34)35)16-7-8-17-15(11-16)13-26-30(17)22(33)37-24(4,5)6;1-23(2,3)34-21(32)30(20-29-28-19(36-20)14-9-10-26-18(25)12-14)16-7-8-17-15(11-16)13-27-31(17)22(33)35-24(4,5)6;1-2-4-5-3-1/h7-13H,1-6H3;7-13H,1-6H3,(H2,25,26);1-4H2
InChIKeyHBXWAFAEBGAREN-UHFFFAOYSA-N
MW1121.27 g/mol
LogP11.90
Rot. Bonds7

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

tert-butyl 5-[[5-(2-amino-4-pyridinyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-(2-nitro-4-pyridinyl)-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;oxolane (PubChem CID 158433391) has the molecular formula C52H60N14O11S2 and a molecular weight of 1121.27 g/mol. Its IUPAC name is tert-butyl 5-[[5-(2-amino-4-pyridinyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-(2-nitro-4-pyridinyl)-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;oxolane.

Molecular Properties

Compound Nametert-butyl 5-[[5-(2-amino-4-pyridinyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-(2-nitro-4-pyridinyl)-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;oxolane
PubChem CID158433391
Molecular FormulaC52H60N14O11S2
Molecular Weight1121.27 g/mol
Exact Mass1120.40
IUPAC Nametert-butyl 5-[[5-(2-amino-4-pyridinyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-(2-nitro-4-pyridinyl)-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;oxolane
SMILESC1CCOC1.CC(C)(C)OC(=O)N(c1ccc2c(cnn2C(=O)OC(C)(C)C)c1)c1nnc(-c2ccnc(N)c2)s1.CC(C)(C)OC(=O)N(c1ccc2c(cnn2C(=O)OC(C)(C)C)c1)c1nnc(-c2ccnc([N+](=O)[O-])c2)s1
InChIInChI=1S/C24H25N7O6S.C24H27N7O4S.C4H8O/c1-23(2,3)36-21(32)29(20-28-27-19(38-20)14-9-10-25-18(12-14)31(34)35)16-7-8-17-15(11-16)13-26-30(17)22(33)37-24(4,5)6;1-23(2,3)34-21(32)30(20-29-28-19(36-20)14-9-10-26-18(25)12-14)16-7-8-17-15(11-16)13-27-31(17)22(33)35-24(4,5)6;1-2-4-5-3-1/h7-13H,1-6H3;7-13H,1-6H3,(H2,25,26);1-4H2
InChIKeyHBXWAFAEBGAREN-UHFFFAOYSA-N
XLogP11.90
TPSA303.05 Ų
H-Bond Donors1
H-Bond Acceptors24
Rotatable Bonds7
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001121.27
LogP ≤ 511.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[5-(2-amino-4-pyridinyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-(2-nitro-4-pyridinyl)-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;oxolane?
The IUPAC name of tert-butyl 5-[[5-(2-amino-4-pyridinyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-(2-nitro-4-pyridinyl)-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;oxolane (CID 158433391) is tert-butyl 5-[[5-(2-amino-4-pyridinyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-(2-nitro-4-pyridinyl)-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;oxolane.
What is the SMILES notation for tert-butyl 5-[[5-(2-amino-4-pyridinyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-(2-nitro-4-pyridinyl)-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;oxolane?
The canonical SMILES for tert-butyl 5-[[5-(2-amino-4-pyridinyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-(2-nitro-4-pyridinyl)-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;oxolane is C1CCOC1.CC(C)(C)OC(=O)N(c1ccc2c(cnn2C(=O)OC(C)(C)C)c1)c1nnc(-c2ccnc(N)c2)s1.CC(C)(C)OC(=O)N(c1ccc2c(cnn2C(=O)OC(C)(C)C)c1)c1nnc(-c2ccnc([N+](=O)[O-])c2)s1.
What is the InChIKey of tert-butyl 5-[[5-(2-amino-4-pyridinyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-(2-nitro-4-pyridinyl)-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;oxolane?
The InChIKey is HBXWAFAEBGAREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O6S.C24H27N7O4S.C4H8O/c1-23(2,3)36-21(32)29(20-28-27-19(38-20)14-9-10-25-18(12-14)31(34)35)16-7-8-17-15(11-16)13-26-30(17)22(33)37-24(4,5)6;1-23(2,3)34-21(32)30(20-29-28-19(36-20)14-9-10-26-18(25)12-14)16-7-8-17-15(11-16)13-27-31(17)22(33)35-24(4,5)6;1-2-4-5-3-1/h7-13H,1-6H3;7-13H,1-6H3,(H2,25,26);1-4H2.
What are the key properties of tert-butyl 5-[[5-(2-amino-4-pyridinyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-(2-nitro-4-pyridinyl)-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;oxolane?
tert-butyl 5-[[5-(2-amino-4-pyridinyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-(2-nitro-4-pyridinyl)-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;oxolane has a molecular weight of 1121.27 g/mol, XLogP of 11.90, 7 rotatable bonds, 1 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[5-(2-amino-4-pyridinyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-(2-nitro-4-pyridinyl)-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;oxolane is sourced from PubChem (CID 158433391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).