N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethoxy)-N-propylpropanamide

C25H33N3O4S — CID 56666341

IUPACN-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethoxy)-N-propylpropanamide
SMILESCCCN(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCOCCc1ccccc1
InChIInChI=1S/C25H33N3O4S/c1-2-15-28(22(30)12-18-32-17-11-19-6-4-3-5-7-19)16-14-26-13-10-20-8-9-21(29)23-24(20)33-25(31)27-23/h3-9,26,29H,2,10-18H2,1H3,(H,27,31)
InChIKeySEVGGLORRBRKBR-UHFFFAOYSA-N
MW471.62 g/mol
LogP3.32
Rot. Bonds14

About N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethoxy)-N-propylpropanamide

N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethoxy)-N-propylpropanamide (PubChem CID 56666341) has the molecular formula C25H33N3O4S and a molecular weight of 471.62 g/mol. Its IUPAC name is N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethoxy)-N-propylpropanamide.

Molecular Properties

Compound NameN-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethoxy)-N-propylpropanamide
PubChem CID56666341
Molecular FormulaC25H33N3O4S
Molecular Weight471.62 g/mol
Exact Mass471.22
IUPAC NameN-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethoxy)-N-propylpropanamide
SMILESCCCN(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCOCCc1ccccc1
InChIInChI=1S/C25H33N3O4S/c1-2-15-28(22(30)12-18-32-17-11-19-6-4-3-5-7-19)16-14-26-13-10-20-8-9-21(29)23-24(20)33-25(31)27-23/h3-9,26,29H,2,10-18H2,1H3,(H,27,31)
InChIKeySEVGGLORRBRKBR-UHFFFAOYSA-N
XLogP3.32
TPSA94.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.62
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethoxy)-N-propylpropanamide?
The IUPAC name of N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethoxy)-N-propylpropanamide (CID 56666341) is N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethoxy)-N-propylpropanamide.
What is the SMILES notation for N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethoxy)-N-propylpropanamide?
The canonical SMILES for N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethoxy)-N-propylpropanamide is CCCN(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCOCCc1ccccc1.
What is the InChIKey of N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethoxy)-N-propylpropanamide?
The InChIKey is SEVGGLORRBRKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O4S/c1-2-15-28(22(30)12-18-32-17-11-19-6-4-3-5-7-19)16-14-26-13-10-20-8-9-21(29)23-24(20)33-25(31)27-23/h3-9,26,29H,2,10-18H2,1H3,(H,27,31).
What are the key properties of N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethoxy)-N-propylpropanamide?
N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethoxy)-N-propylpropanamide has a molecular weight of 471.62 g/mol, XLogP of 3.32, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethoxy)-N-propylpropanamide is sourced from PubChem (CID 56666341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).