tert-butyl 5-[[3-(3-aminophenyl)-1,2,4-thiadiazol-5-yl]amino]indazole-1-carboxylate;tert-butyl 5-[[3-[3-(1H-imidazole-5-carbonylamino)phenyl]-1,2,4-thiadiazol-5-yl]amino]indazole-1-carboxylate;1H-imidazole-5-carbonyl chloride;methane

C49H49ClN16O6S2 — CID 157122852

IUPACtert-butyl 5-[[3-(3-aminophenyl)-1,2,4-thiadiazol-5-yl]amino]indazole-1-carboxylate;tert-butyl 5-[[3-[3-(1H-imidazole-5-carbonylamino)phenyl]-1,2,4-thiadiazol-5-yl]amino]indazole-1-carboxylate;1H-imidazole-5-carbonyl chloride;methane
SMILESC.CC(C)(C)OC(=O)n1ncc2cc(Nc3nc(-c4cccc(N)c4)ns3)ccc21.CC(C)(C)OC(=O)n1ncc2cc(Nc3nc(-c4cccc(NC(=O)c5cnc[nH]5)c4)ns3)ccc21.O=C(Cl)c1cnc[nH]1
InChIInChI=1S/C24H22N8O3S.C20H20N6O2S.C4H3ClN2O.CH4/c1-24(2,3)35-23(34)32-19-8-7-17(10-15(19)11-27-32)29-22-30-20(31-36-22)14-5-4-6-16(9-14)28-21(33)18-12-25-13-26-18;1-20(2,3)28-19(27)26-16-8-7-15(10-13(16)11-22-26)23-18-24-17(25-29-18)12-5-4-6-14(21)9-12;5-4(8)3-1-6-2-7-3;/h4-13H,1-3H3,(H,25,26)(H,28,33)(H,29,30,31);4-11H,21H2,1-3H3,(H,23,24,25);1-2H,(H,6,7);1H4
InChIKeyAIEGSUWSWJPQAF-UHFFFAOYSA-N
MW1057.62 g/mol
LogP11.15
Rot. Bonds9

About tert-butyl 5-[[3-(3-aminophenyl)-1,2,4-thiadiazol-5-yl]amino]indazole-1-carboxylate;tert-butyl 5-[[3-[3-(1H-imidazole-5-carbonylamino)phenyl]-1,2,4-thiadiazol-5-yl]amino]indazole-1-carboxylate;1H-imidazole-5-carbonyl chloride;methane

tert-butyl 5-[[3-(3-aminophenyl)-1,2,4-thiadiazol-5-yl]amino]indazole-1-carboxylate;tert-butyl 5-[[3-[3-(1H-imidazole-5-carbonylamino)phenyl]-1,2,4-thiadiazol-5-yl]amino]indazole-1-carboxylate;1H-imidazole-5-carbonyl chloride;methane (PubChem CID 157122852) has the molecular formula C49H49ClN16O6S2 and a molecular weight of 1057.62 g/mol. Its IUPAC name is tert-butyl 5-[[3-(3-aminophenyl)-1,2,4-thiadiazol-5-yl]amino]indazole-1-carboxylate;tert-butyl 5-[[3-[3-(1H-imidazole-5-carbonylamino)phenyl]-1,2,4-thiadiazol-5-yl]amino]indazole-1-carboxylate;1H-imidazole-5-carbonyl chloride;methane.

Molecular Properties

Compound Nametert-butyl 5-[[3-(3-aminophenyl)-1,2,4-thiadiazol-5-yl]amino]indazole-1-carboxylate;tert-butyl 5-[[3-[3-(1H-imidazole-5-carbonylamino)phenyl]-1,2,4-thiadiazol-5-yl]amino]indazole-1-carboxylate;1H-imidazole-5-carbonyl chloride;methane
PubChem CID157122852
Molecular FormulaC49H49ClN16O6S2
Molecular Weight1057.62 g/mol
Exact Mass1056.32
IUPAC Nametert-butyl 5-[[3-(3-aminophenyl)-1,2,4-thiadiazol-5-yl]amino]indazole-1-carboxylate;tert-butyl 5-[[3-[3-(1H-imidazole-5-carbonylamino)phenyl]-1,2,4-thiadiazol-5-yl]amino]indazole-1-carboxylate;1H-imidazole-5-carbonyl chloride;methane
SMILESC.CC(C)(C)OC(=O)n1ncc2cc(Nc3nc(-c4cccc(N)c4)ns3)ccc21.CC(C)(C)OC(=O)n1ncc2cc(Nc3nc(-c4cccc(NC(=O)c5cnc[nH]5)c4)ns3)ccc21.O=C(Cl)c1cnc[nH]1
InChIInChI=1S/C24H22N8O3S.C20H20N6O2S.C4H3ClN2O.CH4/c1-24(2,3)35-23(34)32-19-8-7-17(10-15(19)11-27-32)29-22-30-20(31-36-22)14-5-4-6-16(9-14)28-21(33)18-12-25-13-26-18;1-20(2,3)28-19(27)26-16-8-7-15(10-13(16)11-22-26)23-18-24-17(25-29-18)12-5-4-6-14(21)9-12;5-4(8)3-1-6-2-7-3;/h4-13H,1-3H3,(H,25,26)(H,28,33)(H,29,30,31);4-11H,21H2,1-3H3,(H,23,24,25);1-2H,(H,6,7);1H4
InChIKeyAIEGSUWSWJPQAF-UHFFFAOYSA-N
XLogP11.15
TPSA293.41 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds9
Heavy Atoms74
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001057.62
LogP ≤ 511.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[3-(3-aminophenyl)-1,2,4-thiadiazol-5-yl]amino]indazole-1-carboxylate;tert-butyl 5-[[3-[3-(1H-imidazole-5-carbonylamino)phenyl]-1,2,4-thiadiazol-5-yl]amino]indazole-1-carboxylate;1H-imidazole-5-carbonyl chloride;methane?
The IUPAC name of tert-butyl 5-[[3-(3-aminophenyl)-1,2,4-thiadiazol-5-yl]amino]indazole-1-carboxylate;tert-butyl 5-[[3-[3-(1H-imidazole-5-carbonylamino)phenyl]-1,2,4-thiadiazol-5-yl]amino]indazole-1-carboxylate;1H-imidazole-5-carbonyl chloride;methane (CID 157122852) is tert-butyl 5-[[3-(3-aminophenyl)-1,2,4-thiadiazol-5-yl]amino]indazole-1-carboxylate;tert-butyl 5-[[3-[3-(1H-imidazole-5-carbonylamino)phenyl]-1,2,4-thiadiazol-5-yl]amino]indazole-1-carboxylate;1H-imidazole-5-carbonyl chloride;methane.
What is the SMILES notation for tert-butyl 5-[[3-(3-aminophenyl)-1,2,4-thiadiazol-5-yl]amino]indazole-1-carboxylate;tert-butyl 5-[[3-[3-(1H-imidazole-5-carbonylamino)phenyl]-1,2,4-thiadiazol-5-yl]amino]indazole-1-carboxylate;1H-imidazole-5-carbonyl chloride;methane?
The canonical SMILES for tert-butyl 5-[[3-(3-aminophenyl)-1,2,4-thiadiazol-5-yl]amino]indazole-1-carboxylate;tert-butyl 5-[[3-[3-(1H-imidazole-5-carbonylamino)phenyl]-1,2,4-thiadiazol-5-yl]amino]indazole-1-carboxylate;1H-imidazole-5-carbonyl chloride;methane is C.CC(C)(C)OC(=O)n1ncc2cc(Nc3nc(-c4cccc(N)c4)ns3)ccc21.CC(C)(C)OC(=O)n1ncc2cc(Nc3nc(-c4cccc(NC(=O)c5cnc[nH]5)c4)ns3)ccc21.O=C(Cl)c1cnc[nH]1.
What is the InChIKey of tert-butyl 5-[[3-(3-aminophenyl)-1,2,4-thiadiazol-5-yl]amino]indazole-1-carboxylate;tert-butyl 5-[[3-[3-(1H-imidazole-5-carbonylamino)phenyl]-1,2,4-thiadiazol-5-yl]amino]indazole-1-carboxylate;1H-imidazole-5-carbonyl chloride;methane?
The InChIKey is AIEGSUWSWJPQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N8O3S.C20H20N6O2S.C4H3ClN2O.CH4/c1-24(2,3)35-23(34)32-19-8-7-17(10-15(19)11-27-32)29-22-30-20(31-36-22)14-5-4-6-16(9-14)28-21(33)18-12-25-13-26-18;1-20(2,3)28-19(27)26-16-8-7-15(10-13(16)11-22-26)23-18-24-17(25-29-18)12-5-4-6-14(21)9-12;5-4(8)3-1-6-2-7-3;/h4-13H,1-3H3,(H,25,26)(H,28,33)(H,29,30,31);4-11H,21H2,1-3H3,(H,23,24,25);1-2H,(H,6,7);1H4.
What are the key properties of tert-butyl 5-[[3-(3-aminophenyl)-1,2,4-thiadiazol-5-yl]amino]indazole-1-carboxylate;tert-butyl 5-[[3-[3-(1H-imidazole-5-carbonylamino)phenyl]-1,2,4-thiadiazol-5-yl]amino]indazole-1-carboxylate;1H-imidazole-5-carbonyl chloride;methane?
tert-butyl 5-[[3-(3-aminophenyl)-1,2,4-thiadiazol-5-yl]amino]indazole-1-carboxylate;tert-butyl 5-[[3-[3-(1H-imidazole-5-carbonylamino)phenyl]-1,2,4-thiadiazol-5-yl]amino]indazole-1-carboxylate;1H-imidazole-5-carbonyl chloride;methane has a molecular weight of 1057.62 g/mol, XLogP of 11.15, 9 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[3-(3-aminophenyl)-1,2,4-thiadiazol-5-yl]amino]indazole-1-carboxylate;tert-butyl 5-[[3-[3-(1H-imidazole-5-carbonylamino)phenyl]-1,2,4-thiadiazol-5-yl]amino]indazole-1-carboxylate;1H-imidazole-5-carbonyl chloride;methane is sourced from PubChem (CID 157122852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).