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

C29H39ClN4O4S — CID 90655868

IUPAC3-[2-(3-chlorophenyl)ethoxy]-N-[3-[cyclopropyl(methyl)amino]propyl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide
SMILESCN(CCCN(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCOCCc1cccc(Cl)c1)C1CC1
InChIInChI=1S/C29H39ClN4O4S/c1-33(24-7-8-24)15-3-16-34(26(36)12-19-38-18-11-21-4-2-5-23(30)20-21)17-14-31-13-10-22-6-9-25(35)27-28(22)39-29(37)32-27/h2,4-6,9,20,24,31,35H,3,7-8,10-19H2,1H3,(H,32,37)
InChIKeyLPPAAGMYJPFRBW-UHFFFAOYSA-N
MW575.18 g/mol
LogP4.04
Rot. Bonds17

About 3-[2-(3-chlorophenyl)ethoxy]-N-[3-[cyclopropyl(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-[cyclopropyl(methyl)amino]propyl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide (PubChem CID 90655868) has the molecular formula C29H39ClN4O4S and a molecular weight of 575.18 g/mol. Its IUPAC name is 3-[2-(3-chlorophenyl)ethoxy]-N-[3-[cyclopropyl(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-[cyclopropyl(methyl)amino]propyl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide
PubChem CID90655868
Molecular FormulaC29H39ClN4O4S
Molecular Weight575.18 g/mol
Exact Mass574.24
IUPAC Name3-[2-(3-chlorophenyl)ethoxy]-N-[3-[cyclopropyl(methyl)amino]propyl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide
SMILESCN(CCCN(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCOCCc1cccc(Cl)c1)C1CC1
InChIInChI=1S/C29H39ClN4O4S/c1-33(24-7-8-24)15-3-16-34(26(36)12-19-38-18-11-21-4-2-5-23(30)20-21)17-14-31-13-10-22-6-9-25(35)27-28(22)39-29(37)32-27/h2,4-6,9,20,24,31,35H,3,7-8,10-19H2,1H3,(H,32,37)
InChIKeyLPPAAGMYJPFRBW-UHFFFAOYSA-N
XLogP4.04
TPSA97.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.18
LogP ≤ 54.04
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-[cyclopropyl(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-[cyclopropyl(methyl)amino]propyl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide (CID 90655868) is 3-[2-(3-chlorophenyl)ethoxy]-N-[3-[cyclopropyl(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-[cyclopropyl(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-[cyclopropyl(methyl)amino]propyl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide is CN(CCCN(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCOCCc1cccc(Cl)c1)C1CC1.
What is the InChIKey of 3-[2-(3-chlorophenyl)ethoxy]-N-[3-[cyclopropyl(methyl)amino]propyl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide?
The InChIKey is LPPAAGMYJPFRBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39ClN4O4S/c1-33(24-7-8-24)15-3-16-34(26(36)12-19-38-18-11-21-4-2-5-23(30)20-21)17-14-31-13-10-22-6-9-25(35)27-28(22)39-29(37)32-27/h2,4-6,9,20,24,31,35H,3,7-8,10-19H2,1H3,(H,32,37).
What are the key properties of 3-[2-(3-chlorophenyl)ethoxy]-N-[3-[cyclopropyl(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-[cyclopropyl(methyl)amino]propyl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide has a molecular weight of 575.18 g/mol, XLogP of 4.04, 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-[cyclopropyl(methyl)amino]propyl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide is sourced from PubChem (CID 90655868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).