N-[2-(diethylamino)ethyl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-naphthalen-1-ylethoxy)propanamide;furan-3-carboxylic acid

C37H46N4O7S — CID 25155653

IUPACN-[2-(diethylamino)ethyl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-naphthalen-1-ylethoxy)propanamide;furan-3-carboxylic acid
SMILESCCN(CC)CCN(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCOCCc1cccc2ccccc12.O=C(O)c1ccoc1
InChIInChI=1S/C32H42N4O4S.C5H4O3/c1-3-35(4-2)20-21-36(19-18-33-17-14-26-12-13-28(37)30-31(26)41-32(39)34-30)29(38)16-23-40-22-15-25-10-7-9-24-8-5-6-11-27(24)25;6-5(7)4-1-2-8-3-4/h5-13,33,37H,3-4,14-23H2,1-2H3,(H,34,39);1-3H,(H,6,7)
InChIKeyCSFYFYISSZLOIK-UHFFFAOYSA-N
MW690.86 g/mol
LogP5.38
Rot. Bonds18

About N-[2-(diethylamino)ethyl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-naphthalen-1-ylethoxy)propanamide;furan-3-carboxylic acid

N-[2-(diethylamino)ethyl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-naphthalen-1-ylethoxy)propanamide;furan-3-carboxylic acid (PubChem CID 25155653) has the molecular formula C37H46N4O7S and a molecular weight of 690.86 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-naphthalen-1-ylethoxy)propanamide;furan-3-carboxylic acid.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-naphthalen-1-ylethoxy)propanamide;furan-3-carboxylic acid
PubChem CID25155653
Molecular FormulaC37H46N4O7S
Molecular Weight690.86 g/mol
Exact Mass690.31
IUPAC NameN-[2-(diethylamino)ethyl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-naphthalen-1-ylethoxy)propanamide;furan-3-carboxylic acid
SMILESCCN(CC)CCN(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCOCCc1cccc2ccccc12.O=C(O)c1ccoc1
InChIInChI=1S/C32H42N4O4S.C5H4O3/c1-3-35(4-2)20-21-36(19-18-33-17-14-26-12-13-28(37)30-31(26)41-32(39)34-30)29(38)16-23-40-22-15-25-10-7-9-24-8-5-6-11-27(24)25;6-5(7)4-1-2-8-3-4/h5-13,33,37H,3-4,14-23H2,1-2H3,(H,34,39);1-3H,(H,6,7)
InChIKeyCSFYFYISSZLOIK-UHFFFAOYSA-N
XLogP5.38
TPSA148.34 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.86
LogP ≤ 55.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[2-(diethylamino)ethyl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-naphthalen-1-ylethoxy)propanamide;furan-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-naphthalen-1-ylethoxy)propanamide;furan-3-carboxylic acid?
The IUPAC name of N-[2-(diethylamino)ethyl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-naphthalen-1-ylethoxy)propanamide;furan-3-carboxylic acid (CID 25155653) is N-[2-(diethylamino)ethyl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-naphthalen-1-ylethoxy)propanamide;furan-3-carboxylic acid.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-naphthalen-1-ylethoxy)propanamide;furan-3-carboxylic acid?
The canonical SMILES for N-[2-(diethylamino)ethyl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-naphthalen-1-ylethoxy)propanamide;furan-3-carboxylic acid is CCN(CC)CCN(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCOCCc1cccc2ccccc12.O=C(O)c1ccoc1.
What is the InChIKey of N-[2-(diethylamino)ethyl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-naphthalen-1-ylethoxy)propanamide;furan-3-carboxylic acid?
The InChIKey is CSFYFYISSZLOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N4O4S.C5H4O3/c1-3-35(4-2)20-21-36(19-18-33-17-14-26-12-13-28(37)30-31(26)41-32(39)34-30)29(38)16-23-40-22-15-25-10-7-9-24-8-5-6-11-27(24)25;6-5(7)4-1-2-8-3-4/h5-13,33,37H,3-4,14-23H2,1-2H3,(H,34,39);1-3H,(H,6,7).
What are the key properties of N-[2-(diethylamino)ethyl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-naphthalen-1-ylethoxy)propanamide;furan-3-carboxylic acid?
N-[2-(diethylamino)ethyl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-naphthalen-1-ylethoxy)propanamide;furan-3-carboxylic acid has a molecular weight of 690.86 g/mol, XLogP of 5.38, 18 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-naphthalen-1-ylethoxy)propanamide;furan-3-carboxylic acid is sourced from PubChem (CID 25155653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).