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

C25H30N4O5S — CID 142261346

IUPACN-[3-[3-[(2-methoxyacetyl)amino]propyl]-4-(4-propan-2-yloxyphenyl)-1,3-thiazol-2-ylidene]-6-methyl-4-oxo-1H-pyridine-3-carboxamide
SMILESCOCC(=O)NCCCn1c(-c2ccc(OC(C)C)cc2)cs/c1=N\C(=O)c1c[nH]c(C)cc1=O
InChIInChI=1S/C25H30N4O5S/c1-16(2)34-19-8-6-18(7-9-19)21-15-35-25(29(21)11-5-10-26-23(31)14-33-4)28-24(32)20-13-27-17(3)12-22(20)30/h6-9,12-13,15-16H,5,10-11,14H2,1-4H3,(H,26,31)(H,27,30)/b28-25-
InChIKeyBAAHARMTDIXRNS-FVDSYPCUSA-N
MW498.61 g/mol
LogP2.89
Rot. Bonds10

About 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

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 (PubChem CID 142261346) has the molecular formula C25H30N4O5S and a molecular weight of 498.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[3-[3-[(2-methoxyacetyl)amino]propyl]-4-(4-propan-2-yloxyphenyl)-1,3-thiazol-2-ylidene]-6-methyl-4-oxo-1H-pyridine-3-carboxamide
PubChem CID142261346
Molecular FormulaC25H30N4O5S
Molecular Weight498.61 g/mol
Exact Mass498.19
IUPAC NameN-[3-[3-[(2-methoxyacetyl)amino]propyl]-4-(4-propan-2-yloxyphenyl)-1,3-thiazol-2-ylidene]-6-methyl-4-oxo-1H-pyridine-3-carboxamide
SMILESCOCC(=O)NCCCn1c(-c2ccc(OC(C)C)cc2)cs/c1=N\C(=O)c1c[nH]c(C)cc1=O
InChIInChI=1S/C25H30N4O5S/c1-16(2)34-19-8-6-18(7-9-19)21-15-35-25(29(21)11-5-10-26-23(31)14-33-4)28-24(32)20-13-27-17(3)12-22(20)30/h6-9,12-13,15-16H,5,10-11,14H2,1-4H3,(H,26,31)(H,27,30)/b28-25-
InChIKeyBAAHARMTDIXRNS-FVDSYPCUSA-N
XLogP2.89
TPSA114.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.61
LogP ≤ 52.89
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-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-6-methyl-4-oxo-1H-pyridine-3-carboxamide
CID 142261276
N-[3-(3-acetamidopropyl)-4-(4-propan-2-yloxyphenyl)-1,3-thiazol-2-ylidene]-6-(hydroxymethyl)pyridine-2-carboxamide
CID 142261217
N-[3-[2-[(2,4-dimethoxyphenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]-2-methoxyacetamide
CID 22350941
N-[3-[3-(butylcarbamoylamino)propyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-ylidene]-2,4-dimethoxybenzamide
CID 20815542
2-methoxy-N-[3-[4-(4-morpholin-4-ylphenyl)-2-[4-(trifluoromethoxy)phenyl]imino-1,3-thiazol-3-yl]propyl]acetamide
CID 20815302
N-[3-(3-acetamidopropyl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-ylidene]-4-methoxybenzamide
CID 20815525
2-[2-[3-[2-(4-chloro-2-methoxyphenyl)imino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]propylamino]-2-oxoethoxy]acetic acid
CID 20815262
N-[3-[3-(2-hydroxyethylamino)propyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-ylidene]-2,4-dimethoxybenzamide
CID 20815507
N-[4-(4-ethoxyphenyl)-3-[3-(pentanoylamino)propyl]-1,3-thiazol-2-ylidene]-6-(hydroxymethyl)pyridine-3-carboxamide
CID 142261330
tert-butyl N-[3-[4-(4-methoxyphenyl)-2-phenylimino-1,3-thiazol-3-yl]propyl]carbamate
CID 22351001
N-[3-[(2Z)-2-[(3,5-dimethoxyphenyl)carbamothioylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]acetamide
CID 59749200
ethane;methyl N-[3-[4-(4-bromophenyl)-2-phenylimino-1,3-thiazol-3-yl]propyl]carbamate
CID 142106126

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCC(=O)NCCCn1c(-c2ccc(OC(C)C)cc2)cs/c1=N\C(=O)c1c[nH]c(C)cc1=O.
What is the InChIKey of 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?
The InChIKey is BAAHARMTDIXRNS-FVDSYPCUSA-N. The full InChI is InChI=1S/C25H30N4O5S/c1-16(2)34-19-8-6-18(7-9-19)21-15-35-25(29(21)11-5-10-26-23(31)14-33-4)28-24(32)20-13-27-17(3)12-22(20)30/h6-9,12-13,15-16H,5,10-11,14H2,1-4H3,(H,26,31)(H,27,30)/b28-25-.
What are the key properties of 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?
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 has a molecular weight of 498.61 g/mol, XLogP of 2.89, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142261346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).