N-[5-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-7-[(3,3,3-trifluoro-2,2-dihydroxypropanoyl)amino]heptanamide

C21H26F3N3O5S — CID 171345440

IUPACN-[5-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-7-[(3,3,3-trifluoro-2,2-dihydroxypropanoyl)amino]heptanamide
SMILESCCOc1ccc(-c2cnc(NC(=O)CCCCCCNC(=O)C(O)(O)C(F)(F)F)s2)cc1
InChIInChI=1S/C21H26F3N3O5S/c1-2-32-15-10-8-14(9-11-15)16-13-26-19(33-16)27-17(28)7-5-3-4-6-12-25-18(29)20(30,31)21(22,23)24/h8-11,13,30-31H,2-7,12H2,1H3,(H,25,29)(H,26,27,28)
InChIKeyAQQNKTKKTJXWNA-UHFFFAOYSA-N
MW489.52 g/mol
LogP3.46
Rot. Bonds12

About N-[5-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-7-[(3,3,3-trifluoro-2,2-dihydroxypropanoyl)amino]heptanamide

N-[5-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-7-[(3,3,3-trifluoro-2,2-dihydroxypropanoyl)amino]heptanamide (PubChem CID 171345440) has the molecular formula C21H26F3N3O5S and a molecular weight of 489.52 g/mol. Its IUPAC name is N-[5-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-7-[(3,3,3-trifluoro-2,2-dihydroxypropanoyl)amino]heptanamide.

Molecular Properties

Compound NameN-[5-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-7-[(3,3,3-trifluoro-2,2-dihydroxypropanoyl)amino]heptanamide
PubChem CID171345440
Molecular FormulaC21H26F3N3O5S
Molecular Weight489.52 g/mol
Exact Mass489.15
IUPAC NameN-[5-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-7-[(3,3,3-trifluoro-2,2-dihydroxypropanoyl)amino]heptanamide
SMILESCCOc1ccc(-c2cnc(NC(=O)CCCCCCNC(=O)C(O)(O)C(F)(F)F)s2)cc1
InChIInChI=1S/C21H26F3N3O5S/c1-2-32-15-10-8-14(9-11-15)16-13-26-19(33-16)27-17(28)7-5-3-4-6-12-25-18(29)20(30,31)21(22,23)24/h8-11,13,30-31H,2-7,12H2,1H3,(H,25,29)(H,26,27,28)
InChIKeyAQQNKTKKTJXWNA-UHFFFAOYSA-N
XLogP3.46
TPSA120.78 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.52
LogP ≤ 53.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-[5-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-7-[(3,3,3-trifluoro-2,2-dihydroxypropanoyl)amino]heptanamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-7-[(3,3,3-trifluoro-2,2-dihydroxypropanoyl)amino]heptanamide?
The IUPAC name of N-[5-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-7-[(3,3,3-trifluoro-2,2-dihydroxypropanoyl)amino]heptanamide (CID 171345440) is N-[5-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-7-[(3,3,3-trifluoro-2,2-dihydroxypropanoyl)amino]heptanamide.
What is the SMILES notation for N-[5-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-7-[(3,3,3-trifluoro-2,2-dihydroxypropanoyl)amino]heptanamide?
The canonical SMILES for N-[5-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-7-[(3,3,3-trifluoro-2,2-dihydroxypropanoyl)amino]heptanamide is CCOc1ccc(-c2cnc(NC(=O)CCCCCCNC(=O)C(O)(O)C(F)(F)F)s2)cc1.
What is the InChIKey of N-[5-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-7-[(3,3,3-trifluoro-2,2-dihydroxypropanoyl)amino]heptanamide?
The InChIKey is AQQNKTKKTJXWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N3O5S/c1-2-32-15-10-8-14(9-11-15)16-13-26-19(33-16)27-17(28)7-5-3-4-6-12-25-18(29)20(30,31)21(22,23)24/h8-11,13,30-31H,2-7,12H2,1H3,(H,25,29)(H,26,27,28).
What are the key properties of N-[5-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-7-[(3,3,3-trifluoro-2,2-dihydroxypropanoyl)amino]heptanamide?
N-[5-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-7-[(3,3,3-trifluoro-2,2-dihydroxypropanoyl)amino]heptanamide has a molecular weight of 489.52 g/mol, XLogP of 3.46, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-7-[(3,3,3-trifluoro-2,2-dihydroxypropanoyl)amino]heptanamide is sourced from PubChem (CID 171345440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).