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

C37H45F3N4O6S — CID 59296241

IUPACbenzyl N-[2-[2-(diethylamino)ethyl-[3-[2-[3-(trifluoromethyl)phenyl]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(C(F)(F)F)c1
InChIInChI=1S/C37H45F3N4O6S/c1-3-42(4-2)19-20-43(32(46)17-24-49-23-16-27-11-8-12-30(25-27)37(38,39)40)21-22-44(36(48)50-26-28-9-6-5-7-10-28)18-15-29-13-14-31(45)33-34(29)51-35(47)41-33/h5-14,25,45H,3-4,15-24,26H2,1-2H3,(H,41,47)
InChIKeyGVXACEAOMCLREX-UHFFFAOYSA-N
MW730.85 g/mol
LogP6.32
Rot. Bonds19

About benzyl N-[2-[2-(diethylamino)ethyl-[3-[2-[3-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]ethoxy]propanoyl]amino]ethyl]-N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamate (PubChem CID 59296241) has the molecular formula C37H45F3N4O6S and a molecular weight of 730.85 g/mol. Its IUPAC name is benzyl N-[2-[2-(diethylamino)ethyl-[3-[2-[3-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]ethoxy]propanoyl]amino]ethyl]-N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamate
PubChem CID59296241
Molecular FormulaC37H45F3N4O6S
Molecular Weight730.85 g/mol
Exact Mass730.30
IUPAC Namebenzyl N-[2-[2-(diethylamino)ethyl-[3-[2-[3-(trifluoromethyl)phenyl]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(C(F)(F)F)c1
InChIInChI=1S/C37H45F3N4O6S/c1-3-42(4-2)19-20-43(32(46)17-24-49-23-16-27-11-8-12-30(25-27)37(38,39)40)21-22-44(36(48)50-26-28-9-6-5-7-10-28)18-15-29-13-14-31(45)33-34(29)51-35(47)41-33/h5-14,25,45H,3-4,15-24,26H2,1-2H3,(H,41,47)
InChIKeyGVXACEAOMCLREX-UHFFFAOYSA-N
XLogP6.32
TPSA115.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.85
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[2-(diethylamino)ethyl-[3-[2-[3-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]ethoxy]propanoyl]amino]ethyl]-N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamate (CID 59296241) is benzyl N-[2-[2-(diethylamino)ethyl-[3-[2-[3-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]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(C(F)(F)F)c1.
What is the InChIKey of benzyl N-[2-[2-(diethylamino)ethyl-[3-[2-[3-(trifluoromethyl)phenyl]ethoxy]propanoyl]amino]ethyl]-N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamate?
The InChIKey is GVXACEAOMCLREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45F3N4O6S/c1-3-42(4-2)19-20-43(32(46)17-24-49-23-16-27-11-8-12-30(25-27)37(38,39)40)21-22-44(36(48)50-26-28-9-6-5-7-10-28)18-15-29-13-14-31(45)33-34(29)51-35(47)41-33/h5-14,25,45H,3-4,15-24,26H2,1-2H3,(H,41,47).
What are the key properties of benzyl N-[2-[2-(diethylamino)ethyl-[3-[2-[3-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]ethoxy]propanoyl]amino]ethyl]-N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamate has a molecular weight of 730.85 g/mol, XLogP of 6.32, 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-(trifluoromethyl)phenyl]ethoxy]propanoyl]amino]ethyl]-N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamate is sourced from PubChem (CID 59296241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).