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

C41H37Br2N9O4S2 — CID 158039668

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

5-(3-bromophenyl)-N-(1H-isoindol-5-yl)-1,3,4-thiadiazol-2-amine;tert-butyl 5-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate (PubChem CID 158039668) has the molecular formula C41H37Br2N9O4S2 and a molecular weight of 943.75 g/mol. Its IUPAC name is 5-(3-bromophenyl)-N-(1H-isoindol-5-yl)-1,3,4-thiadiazol-2-amine;tert-butyl 5-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate.

Molecular Properties

• Compound Name: 5-(3-bromophenyl)-N-(1H-isoindol-5-yl)-1,3,4-thiadiazol-2-amine;tert-butyl 5-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate
• PubChem CID: 158039668
• Molecular Formula: C41H37Br2N9O4S2
• Molecular Weight: 943.75 g/mol
• Exact Mass: 941.08
• IUPAC Name: 5-(3-bromophenyl)-N-(1H-isoindol-5-yl)-1,3,4-thiadiazol-2-amine;tert-butyl 5-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate
• SMILES: Brc1cccc(-c2nnc(Nc3ccc4c(c3)C=NC4)s2)c1.CC(C)(C)OC(=O)N(c1ccc2c(cnn2C(=O)OC(C)(C)C)c1)c1nnc(-c2cccc(Br)c2)s1
• InChI: InChI=1S/C25H26BrN5O4S.C16H11BrN4S/c1-24(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;17-13-3-1-2-10(6-13)15-20-21-16(22-15)19-14-5-4-11-8-18-9-12(11)7-14/h7-14H,1-6H3;1-7,9H,8H2,(H,19,21)
• InChIKey: FIERAOZSJAQBKO-UHFFFAOYSA-N
• XLogP: 11.82
• TPSA: 149.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	943.75
LogP ≤ 5	11.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

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

The IUPAC name of 5-(3-bromophenyl)-N-(1H-isoindol-5-yl)-1,3,4-thiadiazol-2-amine;tert-butyl 5-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate (CID 158039668) is 5-(3-bromophenyl)-N-(1H-isoindol-5-yl)-1,3,4-thiadiazol-2-amine;tert-butyl 5-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate.

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

The canonical SMILES for 5-(3-bromophenyl)-N-(1H-isoindol-5-yl)-1,3,4-thiadiazol-2-amine;tert-butyl 5-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate is Brc1cccc(-c2nnc(Nc3ccc4c(c3)C=NC4)s2)c1.CC(C)(C)OC(=O)N(c1ccc2c(cnn2C(=O)OC(C)(C)C)c1)c1nnc(-c2cccc(Br)c2)s1.

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

The InChIKey is FIERAOZSJAQBKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrN5O4S.C16H11BrN4S/c1-24(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;17-13-3-1-2-10(6-13)15-20-21-16(22-15)19-14-5-4-11-8-18-9-12(11)7-14/h7-14H,1-6H3;1-7,9H,8H2,(H,19,21).

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

5-(3-bromophenyl)-N-(1H-isoindol-5-yl)-1,3,4-thiadiazol-2-amine;tert-butyl 5-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate has a molecular weight of 943.75 g/mol, XLogP of 11.82, 6 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-bromophenyl)-N-(1H-isoindol-5-yl)-1,3,4-thiadiazol-2-amine;tert-butyl 5-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate is sourced from PubChem (CID 158039668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).