N-[3-(3-acetamidopropyl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-ylidene]-2-amino-6-methylpyridine-3-carboxamide

C22H22F3N5O3S — CID 142261249

IUPACN-[3-(3-acetamidopropyl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-ylidene]-2-amino-6-methylpyridine-3-carboxamide
SMILESCC(=O)NCCCn1c(-c2ccc(OC(F)(F)F)cc2)cs/c1=N\C(=O)c1ccc(C)nc1N
InChIInChI=1S/C22H22F3N5O3S/c1-13-4-9-17(19(26)28-13)20(32)29-21-30(11-3-10-27-14(2)31)18(12-34-21)15-5-7-16(8-6-15)33-22(23,24)25/h4-9,12H,3,10-11H2,1-2H3,(H2,26,28)(H,27,31)/b29-21-
InChIKeyMQKUGDVEFJLIIR-ANYBSYGZSA-N
MW493.51 g/mol
LogP3.67
Rot. Bonds7

About N-[3-(3-acetamidopropyl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-ylidene]-2-amino-6-methylpyridine-3-carboxamide

N-[3-(3-acetamidopropyl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-ylidene]-2-amino-6-methylpyridine-3-carboxamide (PubChem CID 142261249) has the molecular formula C22H22F3N5O3S and a molecular weight of 493.51 g/mol. Its IUPAC name is N-[3-(3-acetamidopropyl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-ylidene]-2-amino-6-methylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(3-acetamidopropyl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-ylidene]-2-amino-6-methylpyridine-3-carboxamide
PubChem CID142261249
Molecular FormulaC22H22F3N5O3S
Molecular Weight493.51 g/mol
Exact Mass493.14
IUPAC NameN-[3-(3-acetamidopropyl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-ylidene]-2-amino-6-methylpyridine-3-carboxamide
SMILESCC(=O)NCCCn1c(-c2ccc(OC(F)(F)F)cc2)cs/c1=N\C(=O)c1ccc(C)nc1N
InChIInChI=1S/C22H22F3N5O3S/c1-13-4-9-17(19(26)28-13)20(32)29-21-30(11-3-10-27-14(2)31)18(12-34-21)15-5-7-16(8-6-15)33-22(23,24)25/h4-9,12H,3,10-11H2,1-2H3,(H2,26,28)(H,27,31)/b29-21-
InChIKeyMQKUGDVEFJLIIR-ANYBSYGZSA-N
XLogP3.67
TPSA111.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.51
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[3-(3-acetamidopropyl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-ylidene]-2-amino-6-methylpyridine-3-carboxamide 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-[3-(3-acetamidopropyl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-ylidene]-2-amino-6-methylpyridine-3-carboxamide?
The IUPAC name of N-[3-(3-acetamidopropyl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-ylidene]-2-amino-6-methylpyridine-3-carboxamide (CID 142261249) is N-[3-(3-acetamidopropyl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-ylidene]-2-amino-6-methylpyridine-3-carboxamide.
What is the SMILES notation for N-[3-(3-acetamidopropyl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-ylidene]-2-amino-6-methylpyridine-3-carboxamide?
The canonical SMILES for N-[3-(3-acetamidopropyl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-ylidene]-2-amino-6-methylpyridine-3-carboxamide is CC(=O)NCCCn1c(-c2ccc(OC(F)(F)F)cc2)cs/c1=N\C(=O)c1ccc(C)nc1N.
What is the InChIKey of N-[3-(3-acetamidopropyl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-ylidene]-2-amino-6-methylpyridine-3-carboxamide?
The InChIKey is MQKUGDVEFJLIIR-ANYBSYGZSA-N. The full InChI is InChI=1S/C22H22F3N5O3S/c1-13-4-9-17(19(26)28-13)20(32)29-21-30(11-3-10-27-14(2)31)18(12-34-21)15-5-7-16(8-6-15)33-22(23,24)25/h4-9,12H,3,10-11H2,1-2H3,(H2,26,28)(H,27,31)/b29-21-.
What are the key properties of N-[3-(3-acetamidopropyl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-ylidene]-2-amino-6-methylpyridine-3-carboxamide?
N-[3-(3-acetamidopropyl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-ylidene]-2-amino-6-methylpyridine-3-carboxamide has a molecular weight of 493.51 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-acetamidopropyl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-ylidene]-2-amino-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 142261249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).