tert-butyl 5-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[3-[2-tri(propan-2-yl)silyl-1,3-oxazol-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;deuterio(fluoro)methane;methane;tri(propan-2-yl)-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-oxazol-2-yl]silane

C82H115BBrFN12O12S2Si2 — CID 159426929

IUPACtert-butyl 5-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[3-[2-tri(propan-2-yl)silyl-1,3-oxazol-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;deuterio(fluoro)methane;methane;tri(propan-2-yl)-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-oxazol-2-yl]silane
SMILESC.CC(C)(C)OC(=O)N(c1ccc2c(cnn2C(=O)OC(C)(C)C)c1)c1nnc(-c2cccc(Br)c2)s1.CC(C)[Si](c1ncc(-c2cccc(-c3nnc(N(C(=O)OC(C)(C)C)c4ccc5c(cnn5C(=O)OC(C)(C)C)c4)s3)c2)o1)(C(C)C)C(C)C.CC(C)[Si](c1ncc(B2OC(C)(C)C(C)(C)O2)o1)(C(C)C)C(C)C.[2H]CF
InChIInChI=1S/C37H48N6O5SSi.C25H26BrN5O4S.C18H34BNO3Si.CH3F.CH4/c1-22(2)50(23(3)4,24(5)6)33-38-21-30(46-33)25-14-13-15-26(18-25)31-40-41-32(49-31)42(34(44)47-36(7,8)9)28-16-17-29-27(19-28)20-39-43(29)35(45)48-37(10,11)12;1-24(2,3)34-22(32)30(21-29-28-20(36-21)15-8-7-9-17(26)12-15)18-10-11-19-16(13-18)14-27-31(19)23(33)35-25(4,5)6;1-12(2)24(13(3)4,14(5)6)16-20-11-15(21-16)19-22-17(7,8)18(9,10)23-19;1-2;/h13-24H,1-12H3;7-14H,1-6H3;11-14H,1-10H3;1H3;1H4/i;;;1D;
InChIKeyLQMCXSFRDPWING-JLMMQWLNSA-N
MW1691.92 g/mol
LogP22.21
Rot. Bonds16

About tert-butyl 5-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[3-[2-tri(propan-2-yl)silyl-1,3-oxazol-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;deuterio(fluoro)methane;methane;tri(propan-2-yl)-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-oxazol-2-yl]silane

tert-butyl 5-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[3-[2-tri(propan-2-yl)silyl-1,3-oxazol-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;deuterio(fluoro)methane;methane;tri(propan-2-yl)-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-oxazol-2-yl]silane (PubChem CID 159426929) has the molecular formula C82H115BBrFN12O12S2Si2 and a molecular weight of 1691.92 g/mol. Its IUPAC name is tert-butyl 5-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[3-[2-tri(propan-2-yl)silyl-1,3-oxazol-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;deuterio(fluoro)methane;methane;tri(propan-2-yl)-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-oxazol-2-yl]silane.

Molecular Properties

Compound Nametert-butyl 5-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[3-[2-tri(propan-2-yl)silyl-1,3-oxazol-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;deuterio(fluoro)methane;methane;tri(propan-2-yl)-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-oxazol-2-yl]silane
PubChem CID159426929
Molecular FormulaC82H115BBrFN12O12S2Si2
Molecular Weight1691.92 g/mol
Exact Mass1689.71
IUPAC Nametert-butyl 5-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[3-[2-tri(propan-2-yl)silyl-1,3-oxazol-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;deuterio(fluoro)methane;methane;tri(propan-2-yl)-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-oxazol-2-yl]silane
SMILESC.CC(C)(C)OC(=O)N(c1ccc2c(cnn2C(=O)OC(C)(C)C)c1)c1nnc(-c2cccc(Br)c2)s1.CC(C)[Si](c1ncc(-c2cccc(-c3nnc(N(C(=O)OC(C)(C)C)c4ccc5c(cnn5C(=O)OC(C)(C)C)c4)s3)c2)o1)(C(C)C)C(C)C.CC(C)[Si](c1ncc(B2OC(C)(C)C(C)(C)O2)o1)(C(C)C)C(C)C.[2H]CF
InChIInChI=1S/C37H48N6O5SSi.C25H26BrN5O4S.C18H34BNO3Si.CH3F.CH4/c1-22(2)50(23(3)4,24(5)6)33-38-21-30(46-33)25-14-13-15-26(18-25)31-40-41-32(49-31)42(34(44)47-36(7,8)9)28-16-17-29-27(19-28)20-39-43(29)35(45)48-37(10,11)12;1-24(2,3)34-22(32)30(21-29-28-20(36-21)15-8-7-9-17(26)12-15)18-10-11-19-16(13-18)14-27-31(19)23(33)35-25(4,5)6;1-12(2)24(13(3)4,14(5)6)16-20-11-15(21-16)19-22-17(7,8)18(9,10)23-19;1-2;/h13-24H,1-12H3;7-14H,1-6H3;11-14H,1-10H3;1H3;1H4/i;;;1D;
InChIKeyLQMCXSFRDPWING-JLMMQWLNSA-N
XLogP22.21
TPSA269.40 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds16
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001691.92
LogP ≤ 522.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tert-butyl 5-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[3-[2-tri(propan-2-yl)silyl-1,3-oxazol-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;deuterio(fluoro)methane;methane;tri(propan-2-yl)-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-oxazol-2-yl]silane with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[3-(1,3-oxazol-5-yl)phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;N-(1H-isoindol-5-yl)-5-[3-(1,3-oxazol-5-yl)phenyl]-1,3,4-thiadiazol-2-amine;2,2,2-trifluoroacetic acid
CID 161268447
Tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[3-(1,3-oxazol-5-yl)phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate
CID 122507576
Tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[3-[2-tri(propan-2-yl)silyl-1,3-oxazol-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate
CID 140855904
Tert-butyl 5-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[3-(1,3-oxazol-2-yl)phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;tributyl(1,3-oxazol-2-yl)stannane
CID 159998705
Tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[3-(1,3-oxazol-5-yl)phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[3-[2-tri(propan-2-yl)silyl-1,3-oxazol-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate
CID 161061823
5-[(2-Methylpropan-2-yl)oxycarbonyl-[5-[3-[2-tri(propan-2-yl)silyl-1,3-oxazol-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylic acid
CID 173646984

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[3-[2-tri(propan-2-yl)silyl-1,3-oxazol-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;deuterio(fluoro)methane;methane;tri(propan-2-yl)-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-oxazol-2-yl]silane?
The IUPAC name of tert-butyl 5-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[3-[2-tri(propan-2-yl)silyl-1,3-oxazol-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;deuterio(fluoro)methane;methane;tri(propan-2-yl)-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-oxazol-2-yl]silane (CID 159426929) is tert-butyl 5-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[3-[2-tri(propan-2-yl)silyl-1,3-oxazol-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;deuterio(fluoro)methane;methane;tri(propan-2-yl)-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-oxazol-2-yl]silane.
What is the SMILES notation for tert-butyl 5-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[3-[2-tri(propan-2-yl)silyl-1,3-oxazol-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;deuterio(fluoro)methane;methane;tri(propan-2-yl)-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-oxazol-2-yl]silane?
The canonical SMILES for tert-butyl 5-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[3-[2-tri(propan-2-yl)silyl-1,3-oxazol-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;deuterio(fluoro)methane;methane;tri(propan-2-yl)-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-oxazol-2-yl]silane is C.CC(C)(C)OC(=O)N(c1ccc2c(cnn2C(=O)OC(C)(C)C)c1)c1nnc(-c2cccc(Br)c2)s1.CC(C)[Si](c1ncc(-c2cccc(-c3nnc(N(C(=O)OC(C)(C)C)c4ccc5c(cnn5C(=O)OC(C)(C)C)c4)s3)c2)o1)(C(C)C)C(C)C.CC(C)[Si](c1ncc(B2OC(C)(C)C(C)(C)O2)o1)(C(C)C)C(C)C.[2H]CF.
What is the InChIKey of tert-butyl 5-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[3-[2-tri(propan-2-yl)silyl-1,3-oxazol-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;deuterio(fluoro)methane;methane;tri(propan-2-yl)-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-oxazol-2-yl]silane?
The InChIKey is LQMCXSFRDPWING-JLMMQWLNSA-N. The full InChI is InChI=1S/C37H48N6O5SSi.C25H26BrN5O4S.C18H34BNO3Si.CH3F.CH4/c1-22(2)50(23(3)4,24(5)6)33-38-21-30(46-33)25-14-13-15-26(18-25)31-40-41-32(49-31)42(34(44)47-36(7,8)9)28-16-17-29-27(19-28)20-39-43(29)35(45)48-37(10,11)12;1-24(2,3)34-22(32)30(21-29-28-20(36-21)15-8-7-9-17(26)12-15)18-10-11-19-16(13-18)14-27-31(19)23(33)35-25(4,5)6;1-12(2)24(13(3)4,14(5)6)16-20-11-15(21-16)19-22-17(7,8)18(9,10)23-19;1-2;/h13-24H,1-12H3;7-14H,1-6H3;11-14H,1-10H3;1H3;1H4/i;;;1D;.
What are the key properties of tert-butyl 5-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[3-[2-tri(propan-2-yl)silyl-1,3-oxazol-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;deuterio(fluoro)methane;methane;tri(propan-2-yl)-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-oxazol-2-yl]silane?
tert-butyl 5-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[3-[2-tri(propan-2-yl)silyl-1,3-oxazol-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;deuterio(fluoro)methane;methane;tri(propan-2-yl)-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-oxazol-2-yl]silane has a molecular weight of 1691.92 g/mol, XLogP of 22.21, 16 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[3-[2-tri(propan-2-yl)silyl-1,3-oxazol-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;deuterio(fluoro)methane;methane;tri(propan-2-yl)-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-oxazol-2-yl]silane is sourced from PubChem (CID 159426929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).