[2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[[4-cyano-5-(4-hydroxyphenyl)-1H-pyrazol-3-yl]amino]propyl]-1,3-thiazol-4-yl] hydrogen carbonate

C34H28N8O5S2 — CID 137003691

About [2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[[4-cyano-5-(4-hydroxyphenyl)-1H-pyrazol-3-yl]amino]propyl]-1,3-thiazol-4-yl] hydrogen carbonate

[2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[[4-cyano-5-(4-hydroxyphenyl)-1H-pyrazol-3-yl]amino]propyl]-1,3-thiazol-4-yl] hydrogen carbonate (PubChem CID 137003691) has the molecular formula C34H28N8O5S2 and a molecular weight of 692.78 g/mol. Its IUPAC name is [2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[[4-cyano-5-(4-hydroxyphenyl)-1H-pyrazol-3-yl]amino]propyl]-1,3-thiazol-4-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[[4-cyano-5-(4-hydroxyphenyl)-1H-pyrazol-3-yl]amino]propyl]-1,3-thiazol-4-yl] hydrogen carbonate
• PubChem CID: 137003691
• Molecular Formula: C34H28N8O5S2
• Molecular Weight: 692.78 g/mol
• Exact Mass: 692.16
• IUPAC Name: [2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[[4-cyano-5-(4-hydroxyphenyl)-1H-pyrazol-3-yl]amino]propyl]-1,3-thiazol-4-yl] hydrogen carbonate
• SMILES: N#Cc1c(NCCCc2sc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2OC(=O)O)n[nH]c1-c1ccc(O)cc1
• InChI: InChI=1S/C34H28N8O5S2/c35-17-23-28(20-10-12-21(43)13-11-20)40-41-29(23)36-15-4-9-27-31(47-34(45)46)39-33(49-27)42-16-14-19-5-3-6-22(24(19)18-42)30(44)38-32-37-25-7-1-2-8-26(25)48-32/h1-3,5-8,10-13,43H,4,9,14-16,18H2,(H,45,46)(H2,36,40,41)(H,37,38,44)
• InChIKey: QMNNLKGRXUTFNZ-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 189.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	692.78
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[[4-cyano-5-(4-hydroxyphenyl)-1H-pyrazol-3-yl]amino]propyl]-1,3-thiazol-4-yl] hydrogen carbonate?

The IUPAC name of [2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[[4-cyano-5-(4-hydroxyphenyl)-1H-pyrazol-3-yl]amino]propyl]-1,3-thiazol-4-yl] hydrogen carbonate (CID 137003691) is [2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[[4-cyano-5-(4-hydroxyphenyl)-1H-pyrazol-3-yl]amino]propyl]-1,3-thiazol-4-yl] hydrogen carbonate.

What is the SMILES notation for [2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[[4-cyano-5-(4-hydroxyphenyl)-1H-pyrazol-3-yl]amino]propyl]-1,3-thiazol-4-yl] hydrogen carbonate?

The canonical SMILES for [2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[[4-cyano-5-(4-hydroxyphenyl)-1H-pyrazol-3-yl]amino]propyl]-1,3-thiazol-4-yl] hydrogen carbonate is N#Cc1c(NCCCc2sc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2OC(=O)O)n[nH]c1-c1ccc(O)cc1.

What is the InChIKey of [2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[[4-cyano-5-(4-hydroxyphenyl)-1H-pyrazol-3-yl]amino]propyl]-1,3-thiazol-4-yl] hydrogen carbonate?

The InChIKey is QMNNLKGRXUTFNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28N8O5S2/c35-17-23-28(20-10-12-21(43)13-11-20)40-41-29(23)36-15-4-9-27-31(47-34(45)46)39-33(49-27)42-16-14-19-5-3-6-22(24(19)18-42)30(44)38-32-37-25-7-1-2-8-26(25)48-32/h1-3,5-8,10-13,43H,4,9,14-16,18H2,(H,45,46)(H2,36,40,41)(H,37,38,44).

What are the key properties of [2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[[4-cyano-5-(4-hydroxyphenyl)-1H-pyrazol-3-yl]amino]propyl]-1,3-thiazol-4-yl] hydrogen carbonate?

[2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[[4-cyano-5-(4-hydroxyphenyl)-1H-pyrazol-3-yl]amino]propyl]-1,3-thiazol-4-yl] hydrogen carbonate has a molecular weight of 692.78 g/mol, XLogP of 6.64, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[[4-cyano-5-(4-hydroxyphenyl)-1H-pyrazol-3-yl]amino]propyl]-1,3-thiazol-4-yl] hydrogen carbonate is sourced from PubChem (CID 137003691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).