tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[5-[[2-(propan-2-ylamino)acetyl]amino]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;N-[5-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]-3-pyridinyl]-2-(propan-2-ylamino)acetamide

C48H56N16O6S2 — CID 158436745

About tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[5-[[2-(propan-2-ylamino)acetyl]amino]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;N-[5-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]-3-pyridinyl]-2-(propan-2-ylamino)acetamide

tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[5-[[2-(propan-2-ylamino)acetyl]amino]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;N-[5-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]-3-pyridinyl]-2-(propan-2-ylamino)acetamide (PubChem CID 158436745) has the molecular formula C48H56N16O6S2 and a molecular weight of 1017.22 g/mol. Its IUPAC name is tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[5-[[2-(propan-2-ylamino)acetyl]amino]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;N-[5-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]-3-pyridinyl]-2-(propan-2-ylamino)acetamide.

Molecular Properties

• Compound Name: tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[5-[[2-(propan-2-ylamino)acetyl]amino]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;N-[5-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]-3-pyridinyl]-2-(propan-2-ylamino)acetamide
• PubChem CID: 158436745
• Molecular Formula: C48H56N16O6S2
• Molecular Weight: 1017.22 g/mol
• Exact Mass: 1016.40
• IUPAC Name: tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[5-[[2-(propan-2-ylamino)acetyl]amino]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;N-[5-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]-3-pyridinyl]-2-(propan-2-ylamino)acetamide
• SMILES: CC(C)NCC(=O)Nc1cncc(-c2nnc(N(C(=O)OC(C)(C)C)c3ccc4c(cnn4C(=O)OC(C)(C)C)c3)s2)c1.CC(C)NCC(=O)Nc1cncc(-c2nnc(Nc3ccc4[nH]ncc4c3)s2)c1
• InChI: InChI=1S/C29H36N8O5S.C19H20N8OS/c1-17(2)31-16-23(38)33-20-11-19(13-30-15-20)24-34-35-25(43-24)36(26(39)41-28(3,4)5)21-9-10-22-18(12-21)14-32-37(22)27(40)42-29(6,7)8;1-11(2)21-10-17(28)23-15-6-13(7-20-9-15)18-26-27-19(29-18)24-14-3-4-16-12(5-14)8-22-25-16/h9-15,17,31H,16H2,1-8H3,(H,33,38);3-9,11,21H,10H2,1-2H3,(H,22,25)(H,23,28)(H,24,27)
• InChIKey: HCHYNEGXUQSVDP-UHFFFAOYSA-N
• XLogP: 8.90
• TPSA: 273.97 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1017.22
LogP ≤ 5	8.90
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[5-[[2-(propan-2-ylamino)acetyl]amino]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;N-[5-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]-3-pyridinyl]-2-(propan-2-ylamino)acetamide?

The IUPAC name of tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[5-[[2-(propan-2-ylamino)acetyl]amino]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;N-[5-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]-3-pyridinyl]-2-(propan-2-ylamino)acetamide (CID 158436745) is tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[5-[[2-(propan-2-ylamino)acetyl]amino]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;N-[5-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]-3-pyridinyl]-2-(propan-2-ylamino)acetamide.

What is the SMILES notation for tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[5-[[2-(propan-2-ylamino)acetyl]amino]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;N-[5-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]-3-pyridinyl]-2-(propan-2-ylamino)acetamide?

The canonical SMILES for tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[5-[[2-(propan-2-ylamino)acetyl]amino]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;N-[5-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]-3-pyridinyl]-2-(propan-2-ylamino)acetamide is CC(C)NCC(=O)Nc1cncc(-c2nnc(N(C(=O)OC(C)(C)C)c3ccc4c(cnn4C(=O)OC(C)(C)C)c3)s2)c1.CC(C)NCC(=O)Nc1cncc(-c2nnc(Nc3ccc4[nH]ncc4c3)s2)c1.

What is the InChIKey of tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[5-[[2-(propan-2-ylamino)acetyl]amino]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;N-[5-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]-3-pyridinyl]-2-(propan-2-ylamino)acetamide?

The InChIKey is HCHYNEGXUQSVDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N8O5S.C19H20N8OS/c1-17(2)31-16-23(38)33-20-11-19(13-30-15-20)24-34-35-25(43-24)36(26(39)41-28(3,4)5)21-9-10-22-18(12-21)14-32-37(22)27(40)42-29(6,7)8;1-11(2)21-10-17(28)23-15-6-13(7-20-9-15)18-26-27-19(29-18)24-14-3-4-16-12(5-14)8-22-25-16/h9-15,17,31H,16H2,1-8H3,(H,33,38);3-9,11,21H,10H2,1-2H3,(H,22,25)(H,23,28)(H,24,27).

What are the key properties of tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[5-[[2-(propan-2-ylamino)acetyl]amino]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;N-[5-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]-3-pyridinyl]-2-(propan-2-ylamino)acetamide?

tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[5-[[2-(propan-2-ylamino)acetyl]amino]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;N-[5-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]-3-pyridinyl]-2-(propan-2-ylamino)acetamide has a molecular weight of 1017.22 g/mol, XLogP of 8.90, 14 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[5-[[2-(propan-2-ylamino)acetyl]amino]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;N-[5-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]-3-pyridinyl]-2-(propan-2-ylamino)acetamide is sourced from PubChem (CID 158436745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).