2-amino-N-[3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]ethanesulfonamide;tert-butyl 5-[[5-[3-(2-aminoethylsulfonylamino)phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate

C45H51N13O8S4 — CID 162139947

About 2-amino-N-[3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]ethanesulfonamide;tert-butyl 5-[[5-[3-(2-aminoethylsulfonylamino)phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate

2-amino-N-[3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]ethanesulfonamide;tert-butyl 5-[[5-[3-(2-aminoethylsulfonylamino)phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate (PubChem CID 162139947) has the molecular formula C45H51N13O8S4 and a molecular weight of 1030.25 g/mol. Its IUPAC name is 2-amino-N-[3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]ethanesulfonamide;tert-butyl 5-[[5-[3-(2-aminoethylsulfonylamino)phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate.

Molecular Properties

• Compound Name: 2-amino-N-[3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]ethanesulfonamide;tert-butyl 5-[[5-[3-(2-aminoethylsulfonylamino)phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate
• PubChem CID: 162139947
• Molecular Formula: C45H51N13O8S4
• Molecular Weight: 1030.25 g/mol
• Exact Mass: 1029.29
• IUPAC Name: 2-amino-N-[3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]ethanesulfonamide;tert-butyl 5-[[5-[3-(2-aminoethylsulfonylamino)phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N(c1ccc2c(cnn2C(=O)OC(C)(C)C)c1)c1nnc(-c2cccc(NS(=O)(=O)CCN)c2)s1.NCCS(=O)(=O)Nc1cccc(-c2nnc(Nc3ccc4c(c3)C=NC4)s2)c1
• InChI: InChI=1S/C27H33N7O6S2.C18H18N6O2S2/c1-26(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;19-6-7-28(25,26)24-16-3-1-2-12(8-16)17-22-23-18(27-17)21-15-5-4-13-10-20-11-14(13)9-15/h7-11,14-16,32H,12-13,28H2,1-6H3;1-5,8-9,11,24H,6-7,10,19H2,(H,21,23)
• InChIKey: ZJUIGVOGDJZENK-UHFFFAOYSA-N
• XLogP: 7.69
• TPSA: 293.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1030.25
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]ethanesulfonamide;tert-butyl 5-[[5-[3-(2-aminoethylsulfonylamino)phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate?

The IUPAC name of 2-amino-N-[3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]ethanesulfonamide;tert-butyl 5-[[5-[3-(2-aminoethylsulfonylamino)phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate (CID 162139947) is 2-amino-N-[3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]ethanesulfonamide;tert-butyl 5-[[5-[3-(2-aminoethylsulfonylamino)phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate.

What is the SMILES notation for 2-amino-N-[3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]ethanesulfonamide;tert-butyl 5-[[5-[3-(2-aminoethylsulfonylamino)phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate?

The canonical SMILES for 2-amino-N-[3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]ethanesulfonamide;tert-butyl 5-[[5-[3-(2-aminoethylsulfonylamino)phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate is CC(C)(C)OC(=O)N(c1ccc2c(cnn2C(=O)OC(C)(C)C)c1)c1nnc(-c2cccc(NS(=O)(=O)CCN)c2)s1.NCCS(=O)(=O)Nc1cccc(-c2nnc(Nc3ccc4c(c3)C=NC4)s2)c1.

What is the InChIKey of 2-amino-N-[3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]ethanesulfonamide;tert-butyl 5-[[5-[3-(2-aminoethylsulfonylamino)phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate?

The InChIKey is ZJUIGVOGDJZENK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O6S2.C18H18N6O2S2/c1-26(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;19-6-7-28(25,26)24-16-3-1-2-12(8-16)17-22-23-18(27-17)21-15-5-4-13-10-20-11-14(13)9-15/h7-11,14-16,32H,12-13,28H2,1-6H3;1-5,8-9,11,24H,6-7,10,19H2,(H,21,23).

What are the key properties of 2-amino-N-[3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]ethanesulfonamide;tert-butyl 5-[[5-[3-(2-aminoethylsulfonylamino)phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate?

2-amino-N-[3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]ethanesulfonamide;tert-butyl 5-[[5-[3-(2-aminoethylsulfonylamino)phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate has a molecular weight of 1030.25 g/mol, XLogP of 7.69, 14 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]ethanesulfonamide;tert-butyl 5-[[5-[3-(2-aminoethylsulfonylamino)phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate is sourced from PubChem (CID 162139947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).