N-[3-(3-acetamidopropyl)-4-(4-tert-butylphenyl)-1,3-thiazol-2-ylidene]-6-(hydroxymethyl)pyridine-3-carboxamide

C25H30N4O3S — CID 142261320

IUPACN-[3-(3-acetamidopropyl)-4-(4-tert-butylphenyl)-1,3-thiazol-2-ylidene]-6-(hydroxymethyl)pyridine-3-carboxamide
SMILESCC(=O)NCCCn1c(-c2ccc(C(C)(C)C)cc2)cs/c1=N\C(=O)c1ccc(CO)nc1
InChIInChI=1S/C25H30N4O3S/c1-17(31)26-12-5-13-29-22(18-6-9-20(10-7-18)25(2,3)4)16-33-24(29)28-23(32)19-8-11-21(15-30)27-14-19/h6-11,14,16,30H,5,12-13,15H2,1-4H3,(H,26,31)/b28-24-
InChIKeyZHSYDEYLDUNDMM-COOPMVRXSA-N
MW466.61 g/mol
LogP3.67
Rot. Bonds7

About N-[3-(3-acetamidopropyl)-4-(4-tert-butylphenyl)-1,3-thiazol-2-ylidene]-6-(hydroxymethyl)pyridine-3-carboxamide

N-[3-(3-acetamidopropyl)-4-(4-tert-butylphenyl)-1,3-thiazol-2-ylidene]-6-(hydroxymethyl)pyridine-3-carboxamide (PubChem CID 142261320) has the molecular formula C25H30N4O3S and a molecular weight of 466.61 g/mol. Its IUPAC name is N-[3-(3-acetamidopropyl)-4-(4-tert-butylphenyl)-1,3-thiazol-2-ylidene]-6-(hydroxymethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(3-acetamidopropyl)-4-(4-tert-butylphenyl)-1,3-thiazol-2-ylidene]-6-(hydroxymethyl)pyridine-3-carboxamide
PubChem CID142261320
Molecular FormulaC25H30N4O3S
Molecular Weight466.61 g/mol
Exact Mass466.20
IUPAC NameN-[3-(3-acetamidopropyl)-4-(4-tert-butylphenyl)-1,3-thiazol-2-ylidene]-6-(hydroxymethyl)pyridine-3-carboxamide
SMILESCC(=O)NCCCn1c(-c2ccc(C(C)(C)C)cc2)cs/c1=N\C(=O)c1ccc(CO)nc1
InChIInChI=1S/C25H30N4O3S/c1-17(31)26-12-5-13-29-22(18-6-9-20(10-7-18)25(2,3)4)16-33-24(29)28-23(32)19-8-11-21(15-30)27-14-19/h6-11,14,16,30H,5,12-13,15H2,1-4H3,(H,26,31)/b28-24-
InChIKeyZHSYDEYLDUNDMM-COOPMVRXSA-N
XLogP3.67
TPSA96.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.61
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of N-[3-(3-acetamidopropyl)-4-(4-tert-butylphenyl)-1,3-thiazol-2-ylidene]-6-(hydroxymethyl)pyridine-3-carboxamide?
The IUPAC name of N-[3-(3-acetamidopropyl)-4-(4-tert-butylphenyl)-1,3-thiazol-2-ylidene]-6-(hydroxymethyl)pyridine-3-carboxamide (CID 142261320) is N-[3-(3-acetamidopropyl)-4-(4-tert-butylphenyl)-1,3-thiazol-2-ylidene]-6-(hydroxymethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[3-(3-acetamidopropyl)-4-(4-tert-butylphenyl)-1,3-thiazol-2-ylidene]-6-(hydroxymethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[3-(3-acetamidopropyl)-4-(4-tert-butylphenyl)-1,3-thiazol-2-ylidene]-6-(hydroxymethyl)pyridine-3-carboxamide is CC(=O)NCCCn1c(-c2ccc(C(C)(C)C)cc2)cs/c1=N\C(=O)c1ccc(CO)nc1.
What is the InChIKey of N-[3-(3-acetamidopropyl)-4-(4-tert-butylphenyl)-1,3-thiazol-2-ylidene]-6-(hydroxymethyl)pyridine-3-carboxamide?
The InChIKey is ZHSYDEYLDUNDMM-COOPMVRXSA-N. The full InChI is InChI=1S/C25H30N4O3S/c1-17(31)26-12-5-13-29-22(18-6-9-20(10-7-18)25(2,3)4)16-33-24(29)28-23(32)19-8-11-21(15-30)27-14-19/h6-11,14,16,30H,5,12-13,15H2,1-4H3,(H,26,31)/b28-24-.
What are the key properties of N-[3-(3-acetamidopropyl)-4-(4-tert-butylphenyl)-1,3-thiazol-2-ylidene]-6-(hydroxymethyl)pyridine-3-carboxamide?
N-[3-(3-acetamidopropyl)-4-(4-tert-butylphenyl)-1,3-thiazol-2-ylidene]-6-(hydroxymethyl)pyridine-3-carboxamide has a molecular weight of 466.61 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-acetamidopropyl)-4-(4-tert-butylphenyl)-1,3-thiazol-2-ylidene]-6-(hydroxymethyl)pyridine-3-carboxamide is sourced from PubChem (CID 142261320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).