tert-butyl 5-[[5-[3-(2-aminoethylsulfonylamino)phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[[5-[3-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonylamino]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;hydrazine;oxolane;hydrate

C66H82N16O16S4 — CID 161433890

IUPACtert-butyl 5-[[5-[3-(2-aminoethylsulfonylamino)phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[[5-[3-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonylamino]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;hydrazine;oxolane;hydrate
SMILESC1CCOC1.CC(C)(C)OC(=O)N(c1ccc2c(cnn2C(=O)OC(C)(C)C)c1)c1nnc(-c2cccc(NS(=O)(=O)CCN)c2)s1.CC(C)(C)OC(=O)N(c1ccc2c(cnn2C(=O)OC(C)(C)C)c1)c1nnc(-c2cccc(NS(=O)(=O)CCN3C(=O)c4ccccc4C3=O)c2)s1.NN.O
InChIInChI=1S/C35H35N7O8S2.C27H33N7O6S2.C4H8O.H4N2.H2O/c1-34(2,3)49-32(45)41(24-14-15-27-22(19-24)20-36-42(27)33(46)50-35(4,5)6)31-38-37-28(51-31)21-10-9-11-23(18-21)39-52(47,48)17-16-40-29(43)25-12-7-8-13-26(25)30(40)44;1-26(2,3)39-24(35)33(20-10-11-21-18(15-20)16-29-34(21)25(36)40-27(4,5)6)23-31-30-22(41-23)17-8-7-9-19(14-17)32-42(37,38)13-12-28;1-2-4-5-3-1;1-2;/h7-15,18-20,39H,16-17H2,1-6H3;7-11,14-16,32H,12-13,28H2,1-6H3;1-4H2;1-2H2;1H2
InChIKeyLVTSJFKRVPDSJX-UHFFFAOYSA-N
MW1483.75 g/mol
LogP10.35
Rot. Bonds15

About tert-butyl 5-[[5-[3-(2-aminoethylsulfonylamino)phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[[5-[3-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonylamino]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;hydrazine;oxolane;hydrate

tert-butyl 5-[[5-[3-(2-aminoethylsulfonylamino)phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[[5-[3-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonylamino]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;hydrazine;oxolane;hydrate (PubChem CID 161433890) has the molecular formula C66H82N16O16S4 and a molecular weight of 1483.75 g/mol. Its IUPAC name is tert-butyl 5-[[5-[3-(2-aminoethylsulfonylamino)phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[[5-[3-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonylamino]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;hydrazine;oxolane;hydrate.

Molecular Properties

Compound Nametert-butyl 5-[[5-[3-(2-aminoethylsulfonylamino)phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[[5-[3-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonylamino]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;hydrazine;oxolane;hydrate
PubChem CID161433890
Molecular FormulaC66H82N16O16S4
Molecular Weight1483.75 g/mol
Exact Mass1482.50
IUPAC Nametert-butyl 5-[[5-[3-(2-aminoethylsulfonylamino)phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[[5-[3-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonylamino]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;hydrazine;oxolane;hydrate
SMILESC1CCOC1.CC(C)(C)OC(=O)N(c1ccc2c(cnn2C(=O)OC(C)(C)C)c1)c1nnc(-c2cccc(NS(=O)(=O)CCN)c2)s1.CC(C)(C)OC(=O)N(c1ccc2c(cnn2C(=O)OC(C)(C)C)c1)c1nnc(-c2cccc(NS(=O)(=O)CCN3C(=O)c4ccccc4C3=O)c2)s1.NN.O
InChIInChI=1S/C35H35N7O8S2.C27H33N7O6S2.C4H8O.H4N2.H2O/c1-34(2,3)49-32(45)41(24-14-15-27-22(19-24)20-36-42(27)33(46)50-35(4,5)6)31-38-37-28(51-31)21-10-9-11-23(18-21)39-52(47,48)17-16-40-29(43)25-12-7-8-13-26(25)30(40)44;1-26(2,3)39-24(35)33(20-10-11-21-18(15-20)16-29-34(21)25(36)40-27(4,5)6)23-31-30-22(41-23)17-8-7-9-19(14-17)32-42(37,38)13-12-28;1-2-4-5-3-1;1-2;/h7-15,18-20,39H,16-17H2,1-6H3;7-11,14-16,32H,12-13,28H2,1-6H3;1-4H2;1-2H2;1H2
InChIKeyLVTSJFKRVPDSJX-UHFFFAOYSA-N
XLogP10.35
TPSA447.39 Ų
H-Bond Donors5
H-Bond Acceptors28
Rotatable Bonds15
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001483.75
LogP ≤ 510.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze tert-butyl 5-[[5-[3-(2-aminoethylsulfonylamino)phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[[5-[3-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonylamino]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;hydrazine;oxolane;hydrate with MolForge

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Related Compounds

Tert-butyl 5-[[5-[3-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonylamino]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate
CID 122507430
5-[[5-[3-[2-(1,3-Dioxoisoindol-2-yl)ethylsulfonylamino]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylic acid
CID 122507624
Tert-butyl 5-[[5-[3-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanylamino]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate
CID 145146632
Tert-butyl 5-[[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[[5-[3-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonylamino]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;2-(1,3-dioxoisoindol-2-yl)ethanesulfonyl chloride
CID 157399519

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[5-[3-(2-aminoethylsulfonylamino)phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[[5-[3-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonylamino]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;hydrazine;oxolane;hydrate?
The IUPAC name of tert-butyl 5-[[5-[3-(2-aminoethylsulfonylamino)phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[[5-[3-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonylamino]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;hydrazine;oxolane;hydrate (CID 161433890) is tert-butyl 5-[[5-[3-(2-aminoethylsulfonylamino)phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[[5-[3-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonylamino]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;hydrazine;oxolane;hydrate.
What is the SMILES notation for tert-butyl 5-[[5-[3-(2-aminoethylsulfonylamino)phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[[5-[3-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonylamino]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;hydrazine;oxolane;hydrate?
The canonical SMILES for tert-butyl 5-[[5-[3-(2-aminoethylsulfonylamino)phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[[5-[3-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonylamino]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;hydrazine;oxolane;hydrate is C1CCOC1.CC(C)(C)OC(=O)N(c1ccc2c(cnn2C(=O)OC(C)(C)C)c1)c1nnc(-c2cccc(NS(=O)(=O)CCN)c2)s1.CC(C)(C)OC(=O)N(c1ccc2c(cnn2C(=O)OC(C)(C)C)c1)c1nnc(-c2cccc(NS(=O)(=O)CCN3C(=O)c4ccccc4C3=O)c2)s1.NN.O.
What is the InChIKey of tert-butyl 5-[[5-[3-(2-aminoethylsulfonylamino)phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[[5-[3-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonylamino]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;hydrazine;oxolane;hydrate?
The InChIKey is LVTSJFKRVPDSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N7O8S2.C27H33N7O6S2.C4H8O.H4N2.H2O/c1-34(2,3)49-32(45)41(24-14-15-27-22(19-24)20-36-42(27)33(46)50-35(4,5)6)31-38-37-28(51-31)21-10-9-11-23(18-21)39-52(47,48)17-16-40-29(43)25-12-7-8-13-26(25)30(40)44;1-26(2,3)39-24(35)33(20-10-11-21-18(15-20)16-29-34(21)25(36)40-27(4,5)6)23-31-30-22(41-23)17-8-7-9-19(14-17)32-42(37,38)13-12-28;1-2-4-5-3-1;1-2;/h7-15,18-20,39H,16-17H2,1-6H3;7-11,14-16,32H,12-13,28H2,1-6H3;1-4H2;1-2H2;1H2.
What are the key properties of tert-butyl 5-[[5-[3-(2-aminoethylsulfonylamino)phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[[5-[3-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonylamino]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;hydrazine;oxolane;hydrate?
tert-butyl 5-[[5-[3-(2-aminoethylsulfonylamino)phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[[5-[3-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonylamino]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;hydrazine;oxolane;hydrate has a molecular weight of 1483.75 g/mol, XLogP of 10.35, 15 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[5-[3-(2-aminoethylsulfonylamino)phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[[5-[3-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonylamino]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;hydrazine;oxolane;hydrate is sourced from PubChem (CID 161433890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).