2-[5-[3-[4-(3-amino-4-cyano-1H-pyrazol-5-yl)phenoxy]propyl]-4-formyl-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide

C34H28N8O3S2 — CID 88859638

About 2-[5-[3-[4-(3-amino-4-cyano-1H-pyrazol-5-yl)phenoxy]propyl]-4-formyl-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide

2-[5-[3-[4-(3-amino-4-cyano-1H-pyrazol-5-yl)phenoxy]propyl]-4-formyl-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide (PubChem CID 88859638) has the molecular formula C34H28N8O3S2 and a molecular weight of 660.79 g/mol. Its IUPAC name is 2-[5-[3-[4-(3-amino-4-cyano-1H-pyrazol-5-yl)phenoxy]propyl]-4-formyl-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide.

Molecular Properties

• Compound Name: 2-[5-[3-[4-(3-amino-4-cyano-1H-pyrazol-5-yl)phenoxy]propyl]-4-formyl-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide
• PubChem CID: 88859638
• Molecular Formula: C34H28N8O3S2
• Molecular Weight: 660.79 g/mol
• Exact Mass: 660.17
• IUPAC Name: 2-[5-[3-[4-(3-amino-4-cyano-1H-pyrazol-5-yl)phenoxy]propyl]-4-formyl-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide
• SMILES: N#Cc1c(N)n[nH]c1-c1ccc(OCCCc2sc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C=O)cc1
• InChI: InChI=1S/C34H28N8O3S2/c35-17-24-30(40-41-31(24)36)21-10-12-22(13-11-21)45-16-4-9-29-27(19-43)38-34(47-29)42-15-14-20-5-3-6-23(25(20)18-42)32(44)39-33-37-26-7-1-2-8-28(26)46-33/h1-3,5-8,10-13,19H,4,9,14-16,18H2,(H3,36,40,41)(H,37,39,44)
• InChIKey: YOQMALYAQYFSNQ-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 162.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	660.79
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-[4-(3-amino-4-cyano-1H-pyrazol-5-yl)phenoxy]propyl]-4-formyl-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide?

The IUPAC name of 2-[5-[3-[4-(3-amino-4-cyano-1H-pyrazol-5-yl)phenoxy]propyl]-4-formyl-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide (CID 88859638) is 2-[5-[3-[4-(3-amino-4-cyano-1H-pyrazol-5-yl)phenoxy]propyl]-4-formyl-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide.

What is the SMILES notation for 2-[5-[3-[4-(3-amino-4-cyano-1H-pyrazol-5-yl)phenoxy]propyl]-4-formyl-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide?

The canonical SMILES for 2-[5-[3-[4-(3-amino-4-cyano-1H-pyrazol-5-yl)phenoxy]propyl]-4-formyl-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide is N#Cc1c(N)n[nH]c1-c1ccc(OCCCc2sc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C=O)cc1.

What is the InChIKey of 2-[5-[3-[4-(3-amino-4-cyano-1H-pyrazol-5-yl)phenoxy]propyl]-4-formyl-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide?

The InChIKey is YOQMALYAQYFSNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28N8O3S2/c35-17-24-30(40-41-31(24)36)21-10-12-22(13-11-21)45-16-4-9-29-27(19-43)38-34(47-29)42-15-14-20-5-3-6-23(25(20)18-42)32(44)39-33-37-26-7-1-2-8-28(26)46-33/h1-3,5-8,10-13,19H,4,9,14-16,18H2,(H3,36,40,41)(H,37,39,44).

What are the key properties of 2-[5-[3-[4-(3-amino-4-cyano-1H-pyrazol-5-yl)phenoxy]propyl]-4-formyl-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide?

2-[5-[3-[4-(3-amino-4-cyano-1H-pyrazol-5-yl)phenoxy]propyl]-4-formyl-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide has a molecular weight of 660.79 g/mol, XLogP of 6.24, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[3-[4-(3-amino-4-cyano-1H-pyrazol-5-yl)phenoxy]propyl]-4-formyl-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide is sourced from PubChem (CID 88859638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).