tert-butyl 5-[[5-[5-(1H-imidazole-5-carbonylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;N-[5-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]-3-pyridinyl]-1H-imidazole-5-carboxamide

C47H43N17O6S2 — CID 158719675

About tert-butyl 5-[[5-[5-(1H-imidazole-5-carbonylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;N-[5-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]-3-pyridinyl]-1H-imidazole-5-carboxamide

tert-butyl 5-[[5-[5-(1H-imidazole-5-carbonylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;N-[5-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]-3-pyridinyl]-1H-imidazole-5-carboxamide (PubChem CID 158719675) has the molecular formula C47H43N17O6S2 and a molecular weight of 1006.11 g/mol. Its IUPAC name is tert-butyl 5-[[5-[5-(1H-imidazole-5-carbonylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;N-[5-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]-3-pyridinyl]-1H-imidazole-5-carboxamide.

Molecular Properties

• Compound Name: tert-butyl 5-[[5-[5-(1H-imidazole-5-carbonylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;N-[5-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]-3-pyridinyl]-1H-imidazole-5-carboxamide
• PubChem CID: 158719675
• Molecular Formula: C47H43N17O6S2
• Molecular Weight: 1006.11 g/mol
• Exact Mass: 1005.30
• IUPAC Name: tert-butyl 5-[[5-[5-(1H-imidazole-5-carbonylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;N-[5-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]-3-pyridinyl]-1H-imidazole-5-carboxamide
• SMILES: CC(C)(C)OC(=O)N(c1ccc2c(cnn2C(=O)OC(C)(C)C)c1)c1nnc(-c2cncc(NC(=O)c3cnc[nH]3)c2)s1.O=C(Nc1cncc(-c2nnc(Nc3ccc4c(c3)C=NC4)s2)c1)c1cnc[nH]1
• InChI: InChI=1S/C28H29N9O5S.C19H14N8OS/c1-27(2,3)41-25(39)36(19-7-8-21-16(10-19)12-32-37(21)26(40)42-28(4,5)6)24-35-34-23(43-24)17-9-18(13-29-11-17)33-22(38)20-14-30-15-31-20;28-17(16-9-22-10-23-16)24-15-4-13(7-21-8-15)18-26-27-19(29-18)25-14-2-1-11-5-20-6-12(11)3-14/h7-15H,1-6H3,(H,30,31)(H,33,38);1-4,6-10H,5H2,(H,22,23)(H,24,28)(H,25,27)
• InChIKey: IJTGWPHXPLPRBM-UHFFFAOYSA-N
• XLogP: 9.03
• TPSA: 290.95 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 10
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1006.11
LogP ≤ 5	9.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

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

The IUPAC name of tert-butyl 5-[[5-[5-(1H-imidazole-5-carbonylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;N-[5-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]-3-pyridinyl]-1H-imidazole-5-carboxamide (CID 158719675) is tert-butyl 5-[[5-[5-(1H-imidazole-5-carbonylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;N-[5-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]-3-pyridinyl]-1H-imidazole-5-carboxamide.

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

The canonical SMILES for tert-butyl 5-[[5-[5-(1H-imidazole-5-carbonylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;N-[5-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]-3-pyridinyl]-1H-imidazole-5-carboxamide is CC(C)(C)OC(=O)N(c1ccc2c(cnn2C(=O)OC(C)(C)C)c1)c1nnc(-c2cncc(NC(=O)c3cnc[nH]3)c2)s1.O=C(Nc1cncc(-c2nnc(Nc3ccc4c(c3)C=NC4)s2)c1)c1cnc[nH]1.

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

The InChIKey is IJTGWPHXPLPRBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N9O5S.C19H14N8OS/c1-27(2,3)41-25(39)36(19-7-8-21-16(10-19)12-32-37(21)26(40)42-28(4,5)6)24-35-34-23(43-24)17-9-18(13-29-11-17)33-22(38)20-14-30-15-31-20;28-17(16-9-22-10-23-16)24-15-4-13(7-21-8-15)18-26-27-19(29-18)25-14-2-1-11-5-20-6-12(11)3-14/h7-15H,1-6H3,(H,30,31)(H,33,38);1-4,6-10H,5H2,(H,22,23)(H,24,28)(H,25,27).

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

tert-butyl 5-[[5-[5-(1H-imidazole-5-carbonylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;N-[5-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]-3-pyridinyl]-1H-imidazole-5-carboxamide has a molecular weight of 1006.11 g/mol, XLogP of 9.03, 10 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[[5-[5-(1H-imidazole-5-carbonylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;N-[5-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]-3-pyridinyl]-1H-imidazole-5-carboxamide is sourced from PubChem (CID 158719675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).