3-[2-(3-chlorophenyl)ethoxy]-N-[3-[ethyl(methyl)amino]propyl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide

C28H39ClN4O4S — CID 90655867

IUPAC3-[2-(3-chlorophenyl)ethoxy]-N-[3-[ethyl(methyl)amino]propyl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide
SMILESCCN(C)CCCN(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCOCCc1cccc(Cl)c1
InChIInChI=1S/C28H39ClN4O4S/c1-3-32(2)15-5-16-33(25(35)12-19-37-18-11-21-6-4-7-23(29)20-21)17-14-30-13-10-22-8-9-24(34)26-27(22)38-28(36)31-26/h4,6-9,20,30,34H,3,5,10-19H2,1-2H3,(H,31,36)
InChIKeyOPNCIJXMGWBLBB-UHFFFAOYSA-N
MW563.16 g/mol
LogP3.90
Rot. Bonds17

About 3-[2-(3-chlorophenyl)ethoxy]-N-[3-[ethyl(methyl)amino]propyl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide

3-[2-(3-chlorophenyl)ethoxy]-N-[3-[ethyl(methyl)amino]propyl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide (PubChem CID 90655867) has the molecular formula C28H39ClN4O4S and a molecular weight of 563.16 g/mol. Its IUPAC name is 3-[2-(3-chlorophenyl)ethoxy]-N-[3-[ethyl(methyl)amino]propyl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide.

Molecular Properties

Compound Name3-[2-(3-chlorophenyl)ethoxy]-N-[3-[ethyl(methyl)amino]propyl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide
PubChem CID90655867
Molecular FormulaC28H39ClN4O4S
Molecular Weight563.16 g/mol
Exact Mass562.24
IUPAC Name3-[2-(3-chlorophenyl)ethoxy]-N-[3-[ethyl(methyl)amino]propyl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide
SMILESCCN(C)CCCN(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCOCCc1cccc(Cl)c1
InChIInChI=1S/C28H39ClN4O4S/c1-3-32(2)15-5-16-33(25(35)12-19-37-18-11-21-6-4-7-23(29)20-21)17-14-30-13-10-22-8-9-24(34)26-27(22)38-28(36)31-26/h4,6-9,20,30,34H,3,5,10-19H2,1-2H3,(H,31,36)
InChIKeyOPNCIJXMGWBLBB-UHFFFAOYSA-N
XLogP3.90
TPSA97.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.16
LogP ≤ 53.90
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 3-[2-(3-chlorophenyl)ethoxy]-N-[3-[ethyl(methyl)amino]propyl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide?
The IUPAC name of 3-[2-(3-chlorophenyl)ethoxy]-N-[3-[ethyl(methyl)amino]propyl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide (CID 90655867) is 3-[2-(3-chlorophenyl)ethoxy]-N-[3-[ethyl(methyl)amino]propyl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide.
What is the SMILES notation for 3-[2-(3-chlorophenyl)ethoxy]-N-[3-[ethyl(methyl)amino]propyl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide?
The canonical SMILES for 3-[2-(3-chlorophenyl)ethoxy]-N-[3-[ethyl(methyl)amino]propyl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide is CCN(C)CCCN(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCOCCc1cccc(Cl)c1.
What is the InChIKey of 3-[2-(3-chlorophenyl)ethoxy]-N-[3-[ethyl(methyl)amino]propyl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide?
The InChIKey is OPNCIJXMGWBLBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39ClN4O4S/c1-3-32(2)15-5-16-33(25(35)12-19-37-18-11-21-6-4-7-23(29)20-21)17-14-30-13-10-22-8-9-24(34)26-27(22)38-28(36)31-26/h4,6-9,20,30,34H,3,5,10-19H2,1-2H3,(H,31,36).
What are the key properties of 3-[2-(3-chlorophenyl)ethoxy]-N-[3-[ethyl(methyl)amino]propyl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide?
3-[2-(3-chlorophenyl)ethoxy]-N-[3-[ethyl(methyl)amino]propyl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide has a molecular weight of 563.16 g/mol, XLogP of 3.90, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-chlorophenyl)ethoxy]-N-[3-[ethyl(methyl)amino]propyl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide is sourced from PubChem (CID 90655867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).