2-[2-(diethylamino)ethyl-[3-[2-(3-fluorophenyl)ethoxy]propanoyl]amino]ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-3-phenylpropyl]carbamic acid

C36H45FN4O6S — CID 68714600

IUPAC2-[2-(diethylamino)ethyl-[3-[2-(3-fluorophenyl)ethoxy]propanoyl]amino]ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-3-phenylpropyl]carbamic acid
SMILESCCN(CC)CCN(CCN(CC(Cc1ccccc1)c1ccc(O)c2[nH]c(=O)sc12)C(=O)O)C(=O)CCOCCc1cccc(F)c1
InChIInChI=1S/C36H45FN4O6S/c1-3-39(4-2)17-18-40(32(43)16-22-47-21-15-27-11-8-12-29(37)24-27)19-20-41(36(45)46)25-28(23-26-9-6-5-7-10-26)30-13-14-31(42)33-34(30)48-35(44)38-33/h5-14,24,28,42H,3-4,15-23,25H2,1-2H3,(H,38,44)(H,45,46)
InChIKeyIAQOFVKJUDLIBE-UHFFFAOYSA-N
MW680.84 g/mol
LogP5.56
Rot. Bonds19

About 2-[2-(diethylamino)ethyl-[3-[2-(3-fluorophenyl)ethoxy]propanoyl]amino]ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-3-phenylpropyl]carbamic acid

2-[2-(diethylamino)ethyl-[3-[2-(3-fluorophenyl)ethoxy]propanoyl]amino]ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-3-phenylpropyl]carbamic acid (PubChem CID 68714600) has the molecular formula C36H45FN4O6S and a molecular weight of 680.84 g/mol. Its IUPAC name is 2-[2-(diethylamino)ethyl-[3-[2-(3-fluorophenyl)ethoxy]propanoyl]amino]ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-3-phenylpropyl]carbamic acid.

Molecular Properties

Compound Name2-[2-(diethylamino)ethyl-[3-[2-(3-fluorophenyl)ethoxy]propanoyl]amino]ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-3-phenylpropyl]carbamic acid
PubChem CID68714600
Molecular FormulaC36H45FN4O6S
Molecular Weight680.84 g/mol
Exact Mass680.30
IUPAC Name2-[2-(diethylamino)ethyl-[3-[2-(3-fluorophenyl)ethoxy]propanoyl]amino]ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-3-phenylpropyl]carbamic acid
SMILESCCN(CC)CCN(CCN(CC(Cc1ccccc1)c1ccc(O)c2[nH]c(=O)sc12)C(=O)O)C(=O)CCOCCc1cccc(F)c1
InChIInChI=1S/C36H45FN4O6S/c1-3-39(4-2)17-18-40(32(43)16-22-47-21-15-27-11-8-12-29(37)24-27)19-20-41(36(45)46)25-28(23-26-9-6-5-7-10-26)30-13-14-31(42)33-34(30)48-35(44)38-33/h5-14,24,28,42H,3-4,15-23,25H2,1-2H3,(H,38,44)(H,45,46)
InChIKeyIAQOFVKJUDLIBE-UHFFFAOYSA-N
XLogP5.56
TPSA126.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.84
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 2-[2-(diethylamino)ethyl-[3-[2-(3-fluorophenyl)ethoxy]propanoyl]amino]ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-3-phenylpropyl]carbamic acid?
The IUPAC name of 2-[2-(diethylamino)ethyl-[3-[2-(3-fluorophenyl)ethoxy]propanoyl]amino]ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-3-phenylpropyl]carbamic acid (CID 68714600) is 2-[2-(diethylamino)ethyl-[3-[2-(3-fluorophenyl)ethoxy]propanoyl]amino]ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-3-phenylpropyl]carbamic acid.
What is the SMILES notation for 2-[2-(diethylamino)ethyl-[3-[2-(3-fluorophenyl)ethoxy]propanoyl]amino]ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-3-phenylpropyl]carbamic acid?
The canonical SMILES for 2-[2-(diethylamino)ethyl-[3-[2-(3-fluorophenyl)ethoxy]propanoyl]amino]ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-3-phenylpropyl]carbamic acid is CCN(CC)CCN(CCN(CC(Cc1ccccc1)c1ccc(O)c2[nH]c(=O)sc12)C(=O)O)C(=O)CCOCCc1cccc(F)c1.
What is the InChIKey of 2-[2-(diethylamino)ethyl-[3-[2-(3-fluorophenyl)ethoxy]propanoyl]amino]ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-3-phenylpropyl]carbamic acid?
The InChIKey is IAQOFVKJUDLIBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45FN4O6S/c1-3-39(4-2)17-18-40(32(43)16-22-47-21-15-27-11-8-12-29(37)24-27)19-20-41(36(45)46)25-28(23-26-9-6-5-7-10-26)30-13-14-31(42)33-34(30)48-35(44)38-33/h5-14,24,28,42H,3-4,15-23,25H2,1-2H3,(H,38,44)(H,45,46).
What are the key properties of 2-[2-(diethylamino)ethyl-[3-[2-(3-fluorophenyl)ethoxy]propanoyl]amino]ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-3-phenylpropyl]carbamic acid?
2-[2-(diethylamino)ethyl-[3-[2-(3-fluorophenyl)ethoxy]propanoyl]amino]ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-3-phenylpropyl]carbamic acid has a molecular weight of 680.84 g/mol, XLogP of 5.56, 19 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(diethylamino)ethyl-[3-[2-(3-fluorophenyl)ethoxy]propanoyl]amino]ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-3-phenylpropyl]carbamic acid is sourced from PubChem (CID 68714600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).