tert-butyl 4-chloro-5-[[5-[2-[4-(1-ethoxyethenyl)phenyl]imidazo[1,2-a]pyridin-8-yl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;1-[4-[8-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]ethanone

C60H52Cl2N14O6S2 — CID 159335832

IUPACtert-butyl 4-chloro-5-[[5-[2-[4-(1-ethoxyethenyl)phenyl]imidazo[1,2-a]pyridin-8-yl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;1-[4-[8-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]ethanone
SMILESC=C(OCC)c1ccc(-c2cn3cccc(-c4nnc(N(C(=O)OC(C)(C)C)c5ccc6c(cnn6C(=O)OC(C)(C)C)c5Cl)s4)c3n2)cc1.CC(=O)c1ccc(-c2cn3cccc(-c4nnc(Nc5ccc6[nH]ncc6c5Cl)s4)c3n2)cc1
InChIInChI=1S/C36H36ClN7O5S.C24H16ClN7OS/c1-9-47-21(2)22-12-14-23(15-13-22)26-20-42-18-10-11-24(30(42)39-26)31-40-41-32(50-31)43(33(45)48-35(3,4)5)28-17-16-27-25(29(28)37)19-38-44(27)34(46)49-36(6,7)8;1-13(33)14-4-6-15(7-5-14)20-12-32-10-2-3-16(22(32)27-20)23-30-31-24(34-23)28-19-9-8-18-17(21(19)25)11-26-29-18/h10-20H,2,9H2,1,3-8H3;2-12H,1H3,(H,26,29)(H,28,31)
InChIKeyLFNFJFRFVLDTQL-UHFFFAOYSA-N
MW1200.21 g/mol
LogP15.38
Rot. Bonds12

About tert-butyl 4-chloro-5-[[5-[2-[4-(1-ethoxyethenyl)phenyl]imidazo[1,2-a]pyridin-8-yl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;1-[4-[8-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]ethanone

tert-butyl 4-chloro-5-[[5-[2-[4-(1-ethoxyethenyl)phenyl]imidazo[1,2-a]pyridin-8-yl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;1-[4-[8-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]ethanone (PubChem CID 159335832) has the molecular formula C60H52Cl2N14O6S2 and a molecular weight of 1200.21 g/mol. Its IUPAC name is tert-butyl 4-chloro-5-[[5-[2-[4-(1-ethoxyethenyl)phenyl]imidazo[1,2-a]pyridin-8-yl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;1-[4-[8-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]ethanone.

Molecular Properties

Compound Nametert-butyl 4-chloro-5-[[5-[2-[4-(1-ethoxyethenyl)phenyl]imidazo[1,2-a]pyridin-8-yl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;1-[4-[8-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]ethanone
PubChem CID159335832
Molecular FormulaC60H52Cl2N14O6S2
Molecular Weight1200.21 g/mol
Exact Mass1198.30
IUPAC Nametert-butyl 4-chloro-5-[[5-[2-[4-(1-ethoxyethenyl)phenyl]imidazo[1,2-a]pyridin-8-yl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;1-[4-[8-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]ethanone
SMILESC=C(OCC)c1ccc(-c2cn3cccc(-c4nnc(N(C(=O)OC(C)(C)C)c5ccc6c(cnn6C(=O)OC(C)(C)C)c5Cl)s4)c3n2)cc1.CC(=O)c1ccc(-c2cn3cccc(-c4nnc(Nc5ccc6[nH]ncc6c5Cl)s4)c3n2)cc1
InChIInChI=1S/C36H36ClN7O5S.C24H16ClN7OS/c1-9-47-21(2)22-12-14-23(15-13-22)26-20-42-18-10-11-24(30(42)39-26)31-40-41-32(50-31)43(33(45)48-35(3,4)5)28-17-16-27-25(29(28)37)19-38-44(27)34(46)49-36(6,7)8;1-13(33)14-4-6-15(7-5-14)20-12-32-10-2-3-16(22(32)27-20)23-30-31-24(34-23)28-19-9-8-18-17(21(19)25)11-26-29-18/h10-20H,2,9H2,1,3-8H3;2-12H,1H3,(H,26,29)(H,28,31)
InChIKeyLFNFJFRFVLDTQL-UHFFFAOYSA-N
XLogP15.38
TPSA226.83 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds12
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001200.21
LogP ≤ 515.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze tert-butyl 4-chloro-5-[[5-[2-[4-(1-ethoxyethenyl)phenyl]imidazo[1,2-a]pyridin-8-yl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;1-[4-[8-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-chloro-5-[[5-[2-[4-(1-ethoxyethenyl)phenyl]imidazo[1,2-a]pyridin-8-yl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;1-[4-[8-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]ethanone?
The IUPAC name of tert-butyl 4-chloro-5-[[5-[2-[4-(1-ethoxyethenyl)phenyl]imidazo[1,2-a]pyridin-8-yl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;1-[4-[8-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]ethanone (CID 159335832) is tert-butyl 4-chloro-5-[[5-[2-[4-(1-ethoxyethenyl)phenyl]imidazo[1,2-a]pyridin-8-yl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;1-[4-[8-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]ethanone.
What is the SMILES notation for tert-butyl 4-chloro-5-[[5-[2-[4-(1-ethoxyethenyl)phenyl]imidazo[1,2-a]pyridin-8-yl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;1-[4-[8-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]ethanone?
The canonical SMILES for tert-butyl 4-chloro-5-[[5-[2-[4-(1-ethoxyethenyl)phenyl]imidazo[1,2-a]pyridin-8-yl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;1-[4-[8-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]ethanone is C=C(OCC)c1ccc(-c2cn3cccc(-c4nnc(N(C(=O)OC(C)(C)C)c5ccc6c(cnn6C(=O)OC(C)(C)C)c5Cl)s4)c3n2)cc1.CC(=O)c1ccc(-c2cn3cccc(-c4nnc(Nc5ccc6[nH]ncc6c5Cl)s4)c3n2)cc1.
What is the InChIKey of tert-butyl 4-chloro-5-[[5-[2-[4-(1-ethoxyethenyl)phenyl]imidazo[1,2-a]pyridin-8-yl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;1-[4-[8-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]ethanone?
The InChIKey is LFNFJFRFVLDTQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36ClN7O5S.C24H16ClN7OS/c1-9-47-21(2)22-12-14-23(15-13-22)26-20-42-18-10-11-24(30(42)39-26)31-40-41-32(50-31)43(33(45)48-35(3,4)5)28-17-16-27-25(29(28)37)19-38-44(27)34(46)49-36(6,7)8;1-13(33)14-4-6-15(7-5-14)20-12-32-10-2-3-16(22(32)27-20)23-30-31-24(34-23)28-19-9-8-18-17(21(19)25)11-26-29-18/h10-20H,2,9H2,1,3-8H3;2-12H,1H3,(H,26,29)(H,28,31).
What are the key properties of tert-butyl 4-chloro-5-[[5-[2-[4-(1-ethoxyethenyl)phenyl]imidazo[1,2-a]pyridin-8-yl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;1-[4-[8-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]ethanone?
tert-butyl 4-chloro-5-[[5-[2-[4-(1-ethoxyethenyl)phenyl]imidazo[1,2-a]pyridin-8-yl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;1-[4-[8-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]ethanone has a molecular weight of 1200.21 g/mol, XLogP of 15.38, 12 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-chloro-5-[[5-[2-[4-(1-ethoxyethenyl)phenyl]imidazo[1,2-a]pyridin-8-yl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;1-[4-[8-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]ethanone is sourced from PubChem (CID 159335832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).