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

C22H27FN4O3S — CID 67175498

IUPAC3-[2-(3-fluorophenyl)ethylamino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide
SMILESO=C(CCNCCc1cccc(F)c1)NCCNCCc1ccc(O)c2[nH]c(=O)sc12
InChIInChI=1S/C22H27FN4O3S/c23-17-3-1-2-15(14-17)6-9-24-11-8-19(29)26-13-12-25-10-7-16-4-5-18(28)20-21(16)31-22(30)27-20/h1-5,14,24-25,28H,6-13H2,(H,26,29)(H,27,30)
InChIKeyRBWGTKKNOCJAIZ-UHFFFAOYSA-N
MW446.55 g/mol
LogP1.90
Rot. Bonds12

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

3-[2-(3-fluorophenyl)ethylamino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide (PubChem CID 67175498) has the molecular formula C22H27FN4O3S and a molecular weight of 446.55 g/mol. Its IUPAC name is 3-[2-(3-fluorophenyl)ethylamino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide.

Molecular Properties

Compound Name3-[2-(3-fluorophenyl)ethylamino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide
PubChem CID67175498
Molecular FormulaC22H27FN4O3S
Molecular Weight446.55 g/mol
Exact Mass446.18
IUPAC Name3-[2-(3-fluorophenyl)ethylamino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide
SMILESO=C(CCNCCc1cccc(F)c1)NCCNCCc1ccc(O)c2[nH]c(=O)sc12
InChIInChI=1S/C22H27FN4O3S/c23-17-3-1-2-15(14-17)6-9-24-11-8-19(29)26-13-12-25-10-7-16-4-5-18(28)20-21(16)31-22(30)27-20/h1-5,14,24-25,28H,6-13H2,(H,26,29)(H,27,30)
InChIKeyRBWGTKKNOCJAIZ-UHFFFAOYSA-N
XLogP1.90
TPSA106.25 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 51.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[2-(3-fluorophenyl)ethylamino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-cycloheptyl-3-[2-(3-fluorophenyl)ethylamino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide
CID 59263892
N-(2,2-dimethylpropyl)-3-[2-(3-fluorophenyl)ethyl-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]amino]propanamide;bis(2,2,2-trifluoroacetic acid)
CID 87439954
bis(2-benzamidoacetic acid);N-cyclohexyl-3-[2-(3-fluorophenyl)ethylamino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide
CID 161314487
7-[2-[2-[3-[3-[(benzylamino)methyl]phenyl]phenyl]ethylamino]ethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
CID 57393350
3-[[(2S)-hexan-2-yl]-(2-phenylethyl)amino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide
CID 67317480
N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]-6-(2-phenylethoxy)hexanamide
CID 10836291
N-cyclohexyl-3-[2-(3,5-difluorophenyl)ethylamino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid)
CID 87354516
N-(1-adamantylmethyl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[2-(3-hydroxyphenyl)ethylamino]propanamide
CID 67319464
N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethylamino)-N-(thian-4-yl)propanamide
CID 59263873
N-cyclooctyl-3-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl-[2-(3-hydroxyphenyl)ethyl]amino]propanamide
CID 87439858
3-[2-(3-chlorophenyl)ethylamino]-N-(4,4-difluorocyclohexyl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid)
CID 87354409
benzyl N-[2-[cyclohexyl-[3-[2-(3,5-difluorophenyl)ethylamino]propanoyl]amino]ethyl]-N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamate
CID 59263845

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-fluorophenyl)ethylamino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide?
The IUPAC name of 3-[2-(3-fluorophenyl)ethylamino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide (CID 67175498) is 3-[2-(3-fluorophenyl)ethylamino]-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-fluorophenyl)ethylamino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide?
The canonical SMILES for 3-[2-(3-fluorophenyl)ethylamino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide is O=C(CCNCCc1cccc(F)c1)NCCNCCc1ccc(O)c2[nH]c(=O)sc12.
What is the InChIKey of 3-[2-(3-fluorophenyl)ethylamino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide?
The InChIKey is RBWGTKKNOCJAIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O3S/c23-17-3-1-2-15(14-17)6-9-24-11-8-19(29)26-13-12-25-10-7-16-4-5-18(28)20-21(16)31-22(30)27-20/h1-5,14,24-25,28H,6-13H2,(H,26,29)(H,27,30).
What are the key properties of 3-[2-(3-fluorophenyl)ethylamino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide?
3-[2-(3-fluorophenyl)ethylamino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide has a molecular weight of 446.55 g/mol, XLogP of 1.90, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-fluorophenyl)ethylamino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide is sourced from PubChem (CID 67175498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).