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

C46H52N16O6S2 — CID 160753230

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

tert-butyl 5-[[5-[5-[[2-(dimethylamino)acetyl]amino]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;2-(dimethylamino)-N-[5-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]-3-pyridinyl]acetamide (PubChem CID 160753230) has the molecular formula C46H52N16O6S2 and a molecular weight of 989.16 g/mol. Its IUPAC name is tert-butyl 5-[[5-[5-[[2-(dimethylamino)acetyl]amino]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;2-(dimethylamino)-N-[5-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]-3-pyridinyl]acetamide.

Molecular Properties

• Compound Name: tert-butyl 5-[[5-[5-[[2-(dimethylamino)acetyl]amino]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;2-(dimethylamino)-N-[5-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]-3-pyridinyl]acetamide
• PubChem CID: 160753230
• Molecular Formula: C46H52N16O6S2
• Molecular Weight: 989.16 g/mol
• Exact Mass: 988.37
• IUPAC Name: tert-butyl 5-[[5-[5-[[2-(dimethylamino)acetyl]amino]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;2-(dimethylamino)-N-[5-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]-3-pyridinyl]acetamide
• SMILES: CN(C)CC(=O)Nc1cncc(-c2nnc(N(C(=O)OC(C)(C)C)c3ccc4c(cnn4C(=O)OC(C)(C)C)c3)s2)c1.CN(C)CC(=O)Nc1cncc(-c2nnc(Nc3ccc4[nH]ncc4c3)s2)c1
• InChI: InChI=1S/C28H34N8O5S.C18H18N8OS/c1-27(2,3)40-25(38)35(20-9-10-21-17(12-20)14-30-36(21)26(39)41-28(4,5)6)24-33-32-23(42-24)18-11-19(15-29-13-18)31-22(37)16-34(7)8;1-26(2)10-16(27)21-14-6-12(7-19-9-14)17-24-25-18(28-17)22-13-3-4-15-11(5-13)8-20-23-15/h9-15H,16H2,1-8H3,(H,31,37);3-9H,10H2,1-2H3,(H,20,23)(H,21,27)(H,22,25)
• InChIKey: RXCCIMOGIPWCLM-UHFFFAOYSA-N
• XLogP: 8.03
• TPSA: 256.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	989.16
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

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

The IUPAC name of tert-butyl 5-[[5-[5-[[2-(dimethylamino)acetyl]amino]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;2-(dimethylamino)-N-[5-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]-3-pyridinyl]acetamide (CID 160753230) is tert-butyl 5-[[5-[5-[[2-(dimethylamino)acetyl]amino]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;2-(dimethylamino)-N-[5-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]-3-pyridinyl]acetamide.

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

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

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

The InChIKey is RXCCIMOGIPWCLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N8O5S.C18H18N8OS/c1-27(2,3)40-25(38)35(20-9-10-21-17(12-20)14-30-36(21)26(39)41-28(4,5)6)24-33-32-23(42-24)18-11-19(15-29-13-18)31-22(37)16-34(7)8;1-26(2)10-16(27)21-14-6-12(7-19-9-14)17-24-25-18(28-17)22-13-3-4-15-11(5-13)8-20-23-15/h9-15H,16H2,1-8H3,(H,31,37);3-9H,10H2,1-2H3,(H,20,23)(H,21,27)(H,22,25).

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

tert-butyl 5-[[5-[5-[[2-(dimethylamino)acetyl]amino]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;2-(dimethylamino)-N-[5-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]-3-pyridinyl]acetamide has a molecular weight of 989.16 g/mol, XLogP of 8.03, 12 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[[5-[5-[[2-(dimethylamino)acetyl]amino]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;2-(dimethylamino)-N-[5-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]-3-pyridinyl]acetamide is sourced from PubChem (CID 160753230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).