benzyl N-[2-[2-(diethylamino)ethyl-[3-[2-(3-fluorophenyl)ethoxy]propanoyl]amino]ethyl]-N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamate

C36H45FN4O6S — CID 59296228

IUPACbenzyl N-[2-[2-(diethylamino)ethyl-[3-[2-(3-fluorophenyl)ethoxy]propanoyl]amino]ethyl]-N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamate
SMILESCCN(CC)CCN(CCN(CCc1ccc(O)c2[nH]c(=O)sc12)C(=O)OCc1ccccc1)C(=O)CCOCCc1cccc(F)c1
InChIInChI=1S/C36H45FN4O6S/c1-3-39(4-2)19-20-40(32(43)17-24-46-23-16-27-11-8-12-30(37)25-27)21-22-41(36(45)47-26-28-9-6-5-7-10-28)18-15-29-13-14-31(42)33-34(29)48-35(44)38-33/h5-14,25,42H,3-4,15-24,26H2,1-2H3,(H,38,44)
InChIKeyJMEMKDHLZKJEPJ-UHFFFAOYSA-N
MW680.84 g/mol
LogP5.44
Rot. Bonds19

About benzyl N-[2-[2-(diethylamino)ethyl-[3-[2-(3-fluorophenyl)ethoxy]propanoyl]amino]ethyl]-N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamate

benzyl N-[2-[2-(diethylamino)ethyl-[3-[2-(3-fluorophenyl)ethoxy]propanoyl]amino]ethyl]-N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamate (PubChem CID 59296228) has the molecular formula C36H45FN4O6S and a molecular weight of 680.84 g/mol. Its IUPAC name is benzyl N-[2-[2-(diethylamino)ethyl-[3-[2-(3-fluorophenyl)ethoxy]propanoyl]amino]ethyl]-N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[2-(diethylamino)ethyl-[3-[2-(3-fluorophenyl)ethoxy]propanoyl]amino]ethyl]-N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamate
PubChem CID59296228
Molecular FormulaC36H45FN4O6S
Molecular Weight680.84 g/mol
Exact Mass680.30
IUPAC Namebenzyl N-[2-[2-(diethylamino)ethyl-[3-[2-(3-fluorophenyl)ethoxy]propanoyl]amino]ethyl]-N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamate
SMILESCCN(CC)CCN(CCN(CCc1ccc(O)c2[nH]c(=O)sc12)C(=O)OCc1ccccc1)C(=O)CCOCCc1cccc(F)c1
InChIInChI=1S/C36H45FN4O6S/c1-3-39(4-2)19-20-40(32(43)17-24-46-23-16-27-11-8-12-30(37)25-27)21-22-41(36(45)47-26-28-9-6-5-7-10-28)18-15-29-13-14-31(42)33-34(29)48-35(44)38-33/h5-14,25,42H,3-4,15-24,26H2,1-2H3,(H,38,44)
InChIKeyJMEMKDHLZKJEPJ-UHFFFAOYSA-N
XLogP5.44
TPSA115.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.84
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze benzyl N-[2-[2-(diethylamino)ethyl-[3-[2-(3-fluorophenyl)ethoxy]propanoyl]amino]ethyl]-N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[2-(diethylamino)ethyl-[3-[2-(3-fluorophenyl)ethoxy]propanoyl]amino]ethyl]-N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamate?
The IUPAC name of benzyl N-[2-[2-(diethylamino)ethyl-[3-[2-(3-fluorophenyl)ethoxy]propanoyl]amino]ethyl]-N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamate (CID 59296228) is benzyl N-[2-[2-(diethylamino)ethyl-[3-[2-(3-fluorophenyl)ethoxy]propanoyl]amino]ethyl]-N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[2-(diethylamino)ethyl-[3-[2-(3-fluorophenyl)ethoxy]propanoyl]amino]ethyl]-N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamate?
The canonical SMILES for benzyl N-[2-[2-(diethylamino)ethyl-[3-[2-(3-fluorophenyl)ethoxy]propanoyl]amino]ethyl]-N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamate is CCN(CC)CCN(CCN(CCc1ccc(O)c2[nH]c(=O)sc12)C(=O)OCc1ccccc1)C(=O)CCOCCc1cccc(F)c1.
What is the InChIKey of benzyl N-[2-[2-(diethylamino)ethyl-[3-[2-(3-fluorophenyl)ethoxy]propanoyl]amino]ethyl]-N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamate?
The InChIKey is JMEMKDHLZKJEPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45FN4O6S/c1-3-39(4-2)19-20-40(32(43)17-24-46-23-16-27-11-8-12-30(37)25-27)21-22-41(36(45)47-26-28-9-6-5-7-10-28)18-15-29-13-14-31(42)33-34(29)48-35(44)38-33/h5-14,25,42H,3-4,15-24,26H2,1-2H3,(H,38,44).
What are the key properties of benzyl N-[2-[2-(diethylamino)ethyl-[3-[2-(3-fluorophenyl)ethoxy]propanoyl]amino]ethyl]-N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamate?
benzyl N-[2-[2-(diethylamino)ethyl-[3-[2-(3-fluorophenyl)ethoxy]propanoyl]amino]ethyl]-N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamate has a molecular weight of 680.84 g/mol, XLogP of 5.44, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[2-(diethylamino)ethyl-[3-[2-(3-fluorophenyl)ethoxy]propanoyl]amino]ethyl]-N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamate is sourced from PubChem (CID 59296228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).