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

C65H76N12O10S2Si — CID 161061823

IUPACtert-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
SMILESCC(C)(C)OC(=O)N(c1ccc2c(cnn2C(=O)OC(C)(C)C)c1)c1nnc(-c2cccc(-c3cnco3)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
InChIInChI=1S/C37H48N6O5SSi.C28H28N6O5S/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;1-27(2,3)38-25(35)33(20-10-11-21-19(13-20)14-30-34(21)26(36)39-28(4,5)6)24-32-31-23(40-24)18-9-7-8-17(12-18)22-15-29-16-37-22/h13-24H,1-12H3;7-16H,1-6H3
InChIKeyUDMOARFXFRRJHF-UHFFFAOYSA-N
MW1277.62 g/mol
LogP17.02
Rot. Bonds12

About 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

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 (PubChem CID 161061823) has the molecular formula C65H76N12O10S2Si and a molecular weight of 1277.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID161061823
Molecular FormulaC65H76N12O10S2Si
Molecular Weight1277.62 g/mol
Exact Mass1276.50
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N(c1ccc2c(cnn2C(=O)OC(C)(C)C)c1)c1nnc(-c2cccc(-c3cnco3)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
InChIInChI=1S/C37H48N6O5SSi.C28H28N6O5S/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;1-27(2,3)38-25(35)33(20-10-11-21-19(13-20)14-30-34(21)26(36)39-28(4,5)6)24-32-31-23(40-24)18-9-7-8-17(12-18)22-15-29-16-37-22/h13-24H,1-12H3;7-16H,1-6H3
InChIKeyUDMOARFXFRRJHF-UHFFFAOYSA-N
XLogP17.02
TPSA250.94 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds12
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001277.62
LogP ≤ 517.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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;N-(1H-isoindol-5-yl)-5-[3-(1,3-oxazol-2-yl)phenyl]-1,3,4-thiadiazol-2-amine;2,2,2-trifluoroacetic acid
CID 161252298
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-2-yl)phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate
CID 122507545
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
5-[(2-Methylpropan-2-yl)oxycarbonyl-[5-[3-(1,3-oxazol-2-yl)phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylic acid
CID 122507586
5-[(2-Methylpropan-2-yl)oxycarbonyl-[5-[3-(1,3-oxazol-5-yl)phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylic acid
CID 122507623
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-[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
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
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-[(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N(c1ccc2c(cnn2C(=O)OC(C)(C)C)c1)c1nnc(-c2cccc(-c3cnco3)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.
What is the InChIKey of 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?
The InChIKey is UDMOARFXFRRJHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48N6O5SSi.C28H28N6O5S/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;1-27(2,3)38-25(35)33(20-10-11-21-19(13-20)14-30-34(21)26(36)39-28(4,5)6)24-32-31-23(40-24)18-9-7-8-17(12-18)22-15-29-16-37-22/h13-24H,1-12H3;7-16H,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 1277.62 g/mol, XLogP of 17.02, 12 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161061823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).