N-cyclohexyl-N-[2-[ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl]-2-(3-fluorophenyl)-3-(2-naphthalen-1-ylethoxy)propanamide

C40H46FN3O4S — CID 56640445

About N-cyclohexyl-N-[2-[ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl]-2-(3-fluorophenyl)-3-(2-naphthalen-1-ylethoxy)propanamide

N-cyclohexyl-N-[2-[ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl]-2-(3-fluorophenyl)-3-(2-naphthalen-1-ylethoxy)propanamide (PubChem CID 56640445) has the molecular formula C40H46FN3O4S and a molecular weight of 683.89 g/mol. Its IUPAC name is N-cyclohexyl-N-[2-[ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl]-2-(3-fluorophenyl)-3-(2-naphthalen-1-ylethoxy)propanamide.

Molecular Properties

• Compound Name: N-cyclohexyl-N-[2-[ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl]-2-(3-fluorophenyl)-3-(2-naphthalen-1-ylethoxy)propanamide
• PubChem CID: 56640445
• Molecular Formula: C40H46FN3O4S
• Molecular Weight: 683.89 g/mol
• Exact Mass: 683.32
• IUPAC Name: N-cyclohexyl-N-[2-[ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl]-2-(3-fluorophenyl)-3-(2-naphthalen-1-ylethoxy)propanamide
• SMILES: CCN(CCc1ccc(O)c2[nH]c(=O)sc12)CCN(C(=O)C(COCCc1cccc2ccccc12)c1cccc(F)c1)C1CCCCC1
• InChI: InChI=1S/C40H46FN3O4S/c1-2-43(22-20-30-18-19-36(45)37-38(30)49-40(47)42-37)23-24-44(33-15-4-3-5-16-33)39(46)35(31-13-9-14-32(41)26-31)27-48-25-21-29-12-8-11-28-10-6-7-17-34(28)29/h6-14,17-19,26,33,35,45H,2-5,15-16,20-25,27H2,1H3,(H,42,47)
• InChIKey: SUDKQBMWJLRSJW-UHFFFAOYSA-N
• XLogP: 7.66
• TPSA: 85.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.89
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N-[2-[ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl]-2-(3-fluorophenyl)-3-(2-naphthalen-1-ylethoxy)propanamide?

The IUPAC name of N-cyclohexyl-N-[2-[ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl]-2-(3-fluorophenyl)-3-(2-naphthalen-1-ylethoxy)propanamide (CID 56640445) is N-cyclohexyl-N-[2-[ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl]-2-(3-fluorophenyl)-3-(2-naphthalen-1-ylethoxy)propanamide.

What is the SMILES notation for N-cyclohexyl-N-[2-[ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl]-2-(3-fluorophenyl)-3-(2-naphthalen-1-ylethoxy)propanamide?

The canonical SMILES for N-cyclohexyl-N-[2-[ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl]-2-(3-fluorophenyl)-3-(2-naphthalen-1-ylethoxy)propanamide is CCN(CCc1ccc(O)c2[nH]c(=O)sc12)CCN(C(=O)C(COCCc1cccc2ccccc12)c1cccc(F)c1)C1CCCCC1.

What is the InChIKey of N-cyclohexyl-N-[2-[ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl]-2-(3-fluorophenyl)-3-(2-naphthalen-1-ylethoxy)propanamide?

The InChIKey is SUDKQBMWJLRSJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46FN3O4S/c1-2-43(22-20-30-18-19-36(45)37-38(30)49-40(47)42-37)23-24-44(33-15-4-3-5-16-33)39(46)35(31-13-9-14-32(41)26-31)27-48-25-21-29-12-8-11-28-10-6-7-17-34(28)29/h6-14,17-19,26,33,35,45H,2-5,15-16,20-25,27H2,1H3,(H,42,47).

What are the key properties of N-cyclohexyl-N-[2-[ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl]-2-(3-fluorophenyl)-3-(2-naphthalen-1-ylethoxy)propanamide?

N-cyclohexyl-N-[2-[ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl]-2-(3-fluorophenyl)-3-(2-naphthalen-1-ylethoxy)propanamide has a molecular weight of 683.89 g/mol, XLogP of 7.66, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-N-[2-[ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl]-2-(3-fluorophenyl)-3-(2-naphthalen-1-ylethoxy)propanamide is sourced from PubChem (CID 56640445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).