2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[2-[6-[3-[2-[2-(3-methylpentan-2-yl)cyclopropyl]morpholin-4-yl]propoxy]naphthalen-2-yl]ethyl]-1,3-thiazole-4-carboxylic acid

C49H55N5O5S2 — CID 91048161

About 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[2-[6-[3-[2-[2-(3-methylpentan-2-yl)cyclopropyl]morpholin-4-yl]propoxy]naphthalen-2-yl]ethyl]-1,3-thiazole-4-carboxylic acid

2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[2-[6-[3-[2-[2-(3-methylpentan-2-yl)cyclopropyl]morpholin-4-yl]propoxy]naphthalen-2-yl]ethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 91048161) has the molecular formula C49H55N5O5S2 and a molecular weight of 858.14 g/mol. Its IUPAC name is 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[2-[6-[3-[2-[2-(3-methylpentan-2-yl)cyclopropyl]morpholin-4-yl]propoxy]naphthalen-2-yl]ethyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[2-[6-[3-[2-[2-(3-methylpentan-2-yl)cyclopropyl]morpholin-4-yl]propoxy]naphthalen-2-yl]ethyl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 91048161
• Molecular Formula: C49H55N5O5S2
• Molecular Weight: 858.14 g/mol
• Exact Mass: 857.36
• IUPAC Name: 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[2-[6-[3-[2-[2-(3-methylpentan-2-yl)cyclopropyl]morpholin-4-yl]propoxy]naphthalen-2-yl]ethyl]-1,3-thiazole-4-carboxylic acid
• SMILES: CCC(C)C(C)C1CC1C1CN(CCCOc2ccc3cc(CCc4sc(N5CCc6cccc(C(=O)Nc7nc8ccccc8s7)c6C5)nc4C(=O)O)ccc3c2)CCO1
• InChI: InChI=1S/C49H55N5O5S2/c1-4-30(2)31(3)38-27-39(38)42-29-53(22-24-59-42)20-8-23-58-36-17-16-34-25-32(13-15-35(34)26-36)14-18-44-45(47(56)57)51-49(61-44)54-21-19-33-9-7-10-37(40(33)28-54)46(55)52-48-50-41-11-5-6-12-43(41)60-48/h5-7,9-13,15-17,25-26,30-31,38-39,42H,4,8,14,18-24,27-29H2,1-3H3,(H,56,57)(H,50,52,55)
• InChIKey: LPVBAGUJPIYSRI-UHFFFAOYSA-N
• XLogP: 9.99
• TPSA: 117.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	858.14
LogP ≤ 5	9.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[2-[6-[3-[2-[2-(3-methylpentan-2-yl)cyclopropyl]morpholin-4-yl]propoxy]naphthalen-2-yl]ethyl]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[2-[6-[3-[2-[2-(3-methylpentan-2-yl)cyclopropyl]morpholin-4-yl]propoxy]naphthalen-2-yl]ethyl]-1,3-thiazole-4-carboxylic acid (CID 91048161) is 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[2-[6-[3-[2-[2-(3-methylpentan-2-yl)cyclopropyl]morpholin-4-yl]propoxy]naphthalen-2-yl]ethyl]-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[2-[6-[3-[2-[2-(3-methylpentan-2-yl)cyclopropyl]morpholin-4-yl]propoxy]naphthalen-2-yl]ethyl]-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[2-[6-[3-[2-[2-(3-methylpentan-2-yl)cyclopropyl]morpholin-4-yl]propoxy]naphthalen-2-yl]ethyl]-1,3-thiazole-4-carboxylic acid is CCC(C)C(C)C1CC1C1CN(CCCOc2ccc3cc(CCc4sc(N5CCc6cccc(C(=O)Nc7nc8ccccc8s7)c6C5)nc4C(=O)O)ccc3c2)CCO1.

What is the InChIKey of 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[2-[6-[3-[2-[2-(3-methylpentan-2-yl)cyclopropyl]morpholin-4-yl]propoxy]naphthalen-2-yl]ethyl]-1,3-thiazole-4-carboxylic acid?

The InChIKey is LPVBAGUJPIYSRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H55N5O5S2/c1-4-30(2)31(3)38-27-39(38)42-29-53(22-24-59-42)20-8-23-58-36-17-16-34-25-32(13-15-35(34)26-36)14-18-44-45(47(56)57)51-49(61-44)54-21-19-33-9-7-10-37(40(33)28-54)46(55)52-48-50-41-11-5-6-12-43(41)60-48/h5-7,9-13,15-17,25-26,30-31,38-39,42H,4,8,14,18-24,27-29H2,1-3H3,(H,56,57)(H,50,52,55).

What are the key properties of 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[2-[6-[3-[2-[2-(3-methylpentan-2-yl)cyclopropyl]morpholin-4-yl]propoxy]naphthalen-2-yl]ethyl]-1,3-thiazole-4-carboxylic acid?

2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[2-[6-[3-[2-[2-(3-methylpentan-2-yl)cyclopropyl]morpholin-4-yl]propoxy]naphthalen-2-yl]ethyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 858.14 g/mol, XLogP of 9.99, 16 rotatable bonds, 2 hydrogen bond donors, and 10 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-[2-[6-[3-[2-[2-(3-methylpentan-2-yl)cyclopropyl]morpholin-4-yl]propoxy]naphthalen-2-yl]ethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 91048161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).