tert-butyl 5-[[5-[(2E,4E)-5-aminohepta-2,4,6-trien-3-yl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-chloroindazole-1-carboxylate

C26H31ClN6O4S — CID 145146591

About tert-butyl 5-[[5-[(2E,4E)-5-aminohepta-2,4,6-trien-3-yl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-chloroindazole-1-carboxylate

tert-butyl 5-[[5-[(2E,4E)-5-aminohepta-2,4,6-trien-3-yl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-chloroindazole-1-carboxylate (PubChem CID 145146591) has the molecular formula C26H31ClN6O4S and a molecular weight of 559.09 g/mol. Its IUPAC name is tert-butyl 5-[[5-[(2E,4E)-5-aminohepta-2,4,6-trien-3-yl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-chloroindazole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[[5-[(2E,4E)-5-aminohepta-2,4,6-trien-3-yl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-chloroindazole-1-carboxylate
• PubChem CID: 145146591
• Molecular Formula: C26H31ClN6O4S
• Molecular Weight: 559.09 g/mol
• Exact Mass: 558.18
• IUPAC Name: tert-butyl 5-[[5-[(2E,4E)-5-aminohepta-2,4,6-trien-3-yl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-chloroindazole-1-carboxylate
• SMILES: C=C/C(N)=C\C(=C/C)c1nnc(N(C(=O)OC(C)(C)C)c2ccc3c(cnn3C(=O)OC(C)(C)C)c2Cl)s1
• InChI: InChI=1S/C26H31ClN6O4S/c1-9-15(13-16(28)10-2)21-30-31-22(38-21)32(23(34)36-25(3,4)5)19-12-11-18-17(20(19)27)14-29-33(18)24(35)37-26(6,7)8/h9-14H,2,28H2,1,3-8H3/b15-9+,16-13+
• InChIKey: OUNIJXOHCSXFKB-RNPYNJAESA-N
• XLogP: 6.83
• TPSA: 125.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.09
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[5-[(2E,4E)-5-aminohepta-2,4,6-trien-3-yl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-chloroindazole-1-carboxylate?

The IUPAC name of tert-butyl 5-[[5-[(2E,4E)-5-aminohepta-2,4,6-trien-3-yl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-chloroindazole-1-carboxylate (CID 145146591) is tert-butyl 5-[[5-[(2E,4E)-5-aminohepta-2,4,6-trien-3-yl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-chloroindazole-1-carboxylate.

What is the SMILES notation for tert-butyl 5-[[5-[(2E,4E)-5-aminohepta-2,4,6-trien-3-yl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-chloroindazole-1-carboxylate?

The canonical SMILES for tert-butyl 5-[[5-[(2E,4E)-5-aminohepta-2,4,6-trien-3-yl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-chloroindazole-1-carboxylate is C=C/C(N)=C\C(=C/C)c1nnc(N(C(=O)OC(C)(C)C)c2ccc3c(cnn3C(=O)OC(C)(C)C)c2Cl)s1.

What is the InChIKey of tert-butyl 5-[[5-[(2E,4E)-5-aminohepta-2,4,6-trien-3-yl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-chloroindazole-1-carboxylate?

The InChIKey is OUNIJXOHCSXFKB-RNPYNJAESA-N. The full InChI is InChI=1S/C26H31ClN6O4S/c1-9-15(13-16(28)10-2)21-30-31-22(38-21)32(23(34)36-25(3,4)5)19-12-11-18-17(20(19)27)14-29-33(18)24(35)37-26(6,7)8/h9-14H,2,28H2,1,3-8H3/b15-9+,16-13+.

What are the key properties of tert-butyl 5-[[5-[(2E,4E)-5-aminohepta-2,4,6-trien-3-yl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-chloroindazole-1-carboxylate?

tert-butyl 5-[[5-[(2E,4E)-5-aminohepta-2,4,6-trien-3-yl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-chloroindazole-1-carboxylate has a molecular weight of 559.09 g/mol, XLogP of 6.83, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[[5-[(2E,4E)-5-aminohepta-2,4,6-trien-3-yl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-chloroindazole-1-carboxylate is sourced from PubChem (CID 145146591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).