N-[4-(4-ethoxyphenyl)-3-[3-(pentanoylamino)propyl]-1,3-thiazol-2-ylidene]-6-(hydroxymethyl)pyridine-3-carboxamide

C26H32N4O4S — CID 142261330

IUPACN-[4-(4-ethoxyphenyl)-3-[3-(pentanoylamino)propyl]-1,3-thiazol-2-ylidene]-6-(hydroxymethyl)pyridine-3-carboxamide
SMILESCCCCC(=O)NCCCn1c(-c2ccc(OCC)cc2)cs/c1=N\C(=O)c1ccc(CO)nc1
InChIInChI=1S/C26H32N4O4S/c1-3-5-7-24(32)27-14-6-15-30-23(19-9-12-22(13-10-19)34-4-2)18-35-26(30)29-25(33)20-8-11-21(17-31)28-16-20/h8-13,16,18,31H,3-7,14-15,17H2,1-2H3,(H,27,32)/b29-26-
InChIKeyAPDZFPYKGXRTQX-WCTVFOPTSA-N
MW496.63 g/mol
LogP3.94
Rot. Bonds12

About N-[4-(4-ethoxyphenyl)-3-[3-(pentanoylamino)propyl]-1,3-thiazol-2-ylidene]-6-(hydroxymethyl)pyridine-3-carboxamide

N-[4-(4-ethoxyphenyl)-3-[3-(pentanoylamino)propyl]-1,3-thiazol-2-ylidene]-6-(hydroxymethyl)pyridine-3-carboxamide (PubChem CID 142261330) has the molecular formula C26H32N4O4S and a molecular weight of 496.63 g/mol. Its IUPAC name is N-[4-(4-ethoxyphenyl)-3-[3-(pentanoylamino)propyl]-1,3-thiazol-2-ylidene]-6-(hydroxymethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(4-ethoxyphenyl)-3-[3-(pentanoylamino)propyl]-1,3-thiazol-2-ylidene]-6-(hydroxymethyl)pyridine-3-carboxamide
PubChem CID142261330
Molecular FormulaC26H32N4O4S
Molecular Weight496.63 g/mol
Exact Mass496.21
IUPAC NameN-[4-(4-ethoxyphenyl)-3-[3-(pentanoylamino)propyl]-1,3-thiazol-2-ylidene]-6-(hydroxymethyl)pyridine-3-carboxamide
SMILESCCCCC(=O)NCCCn1c(-c2ccc(OCC)cc2)cs/c1=N\C(=O)c1ccc(CO)nc1
InChIInChI=1S/C26H32N4O4S/c1-3-5-7-24(32)27-14-6-15-30-23(19-9-12-22(13-10-19)34-4-2)18-35-26(30)29-25(33)20-8-11-21(17-31)28-16-20/h8-13,16,18,31H,3-7,14-15,17H2,1-2H3,(H,27,32)/b29-26-
InChIKeyAPDZFPYKGXRTQX-WCTVFOPTSA-N
XLogP3.94
TPSA105.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.63
LogP ≤ 53.94
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'}

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Related Compounds

N-[3-(3-acetamidopropyl)-4-(4-tert-butylphenyl)-1,3-thiazol-2-ylidene]-6-(hydroxymethyl)pyridine-3-carboxamide
CID 142261320
N-[3-(2-aminoethyl)-4-(4-ethoxyphenyl)-1,3-thiazol-2-ylidene]-6-methylpyridine-3-carboxamide
CID 142261171
N-[3-(3-acetamidopropyl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-ylidene]-4-methoxybenzamide
CID 20815525
N-[3-(3-acetamidopropyl)-4-(4-propan-2-yloxyphenyl)-1,3-thiazol-2-ylidene]-6-(hydroxymethyl)pyridine-2-carboxamide
CID 142261217
N-[4-(4-ethoxyphenyl)-3-[5-(ethylamino)-4-imino-5-oxopentyl]-1,3-thiazol-2-ylidene]-4-(methylamino)pyridine-3-carboxamide
CID 142261304
N-[3-(3-acetamidopropyl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-ylidene]-3-methoxybenzamide
CID 20815522
N-[3-[3-(butylcarbamoylamino)propyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-ylidene]-2,4-dimethoxybenzamide
CID 20815542
N-[3-(3-acetamidopropyl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-ylidene]-2-amino-6-methylpyridine-3-carboxamide
CID 142261249
4-[2-(4-ethoxyphenyl)imino-3-hexyl-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide
CID 18812946
N-[3-(3-aminopropyl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-ylidene]-4-methoxybenzamide
CID 20815535
2-[2-(4-ethoxyphenyl)imino-4-(4-methylphenyl)-1,3-thiazol-3-yl]ethanol
CID 138392628
N-[3-[3-[(2-methoxyacetyl)amino]propyl]-4-(4-propan-2-yloxyphenyl)-1,3-thiazol-2-ylidene]-6-methyl-4-oxo-1H-pyridine-3-carboxamide
CID 142261346

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-ethoxyphenyl)-3-[3-(pentanoylamino)propyl]-1,3-thiazol-2-ylidene]-6-(hydroxymethyl)pyridine-3-carboxamide?
The IUPAC name of N-[4-(4-ethoxyphenyl)-3-[3-(pentanoylamino)propyl]-1,3-thiazol-2-ylidene]-6-(hydroxymethyl)pyridine-3-carboxamide (CID 142261330) is N-[4-(4-ethoxyphenyl)-3-[3-(pentanoylamino)propyl]-1,3-thiazol-2-ylidene]-6-(hydroxymethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[4-(4-ethoxyphenyl)-3-[3-(pentanoylamino)propyl]-1,3-thiazol-2-ylidene]-6-(hydroxymethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[4-(4-ethoxyphenyl)-3-[3-(pentanoylamino)propyl]-1,3-thiazol-2-ylidene]-6-(hydroxymethyl)pyridine-3-carboxamide is CCCCC(=O)NCCCn1c(-c2ccc(OCC)cc2)cs/c1=N\C(=O)c1ccc(CO)nc1.
What is the InChIKey of N-[4-(4-ethoxyphenyl)-3-[3-(pentanoylamino)propyl]-1,3-thiazol-2-ylidene]-6-(hydroxymethyl)pyridine-3-carboxamide?
The InChIKey is APDZFPYKGXRTQX-WCTVFOPTSA-N. The full InChI is InChI=1S/C26H32N4O4S/c1-3-5-7-24(32)27-14-6-15-30-23(19-9-12-22(13-10-19)34-4-2)18-35-26(30)29-25(33)20-8-11-21(17-31)28-16-20/h8-13,16,18,31H,3-7,14-15,17H2,1-2H3,(H,27,32)/b29-26-.
What are the key properties of N-[4-(4-ethoxyphenyl)-3-[3-(pentanoylamino)propyl]-1,3-thiazol-2-ylidene]-6-(hydroxymethyl)pyridine-3-carboxamide?
N-[4-(4-ethoxyphenyl)-3-[3-(pentanoylamino)propyl]-1,3-thiazol-2-ylidene]-6-(hydroxymethyl)pyridine-3-carboxamide has a molecular weight of 496.63 g/mol, XLogP of 3.94, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-ethoxyphenyl)-3-[3-(pentanoylamino)propyl]-1,3-thiazol-2-ylidene]-6-(hydroxymethyl)pyridine-3-carboxamide is sourced from PubChem (CID 142261330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).