N-[4-[4-[4-(2-methoxyethoxy)phenoxy]-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide

C26H25N3O4S — CID 86690848

IUPACN-[4-[4-[4-(2-methoxyethoxy)phenoxy]-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide
SMILESCOCCOc1ccc(Oc2cc(C)c(-c3csc(NC(=O)c4ccncc4)n3)c(C)c2)cc1
InChIInChI=1S/C26H25N3O4S/c1-17-14-22(33-21-6-4-20(5-7-21)32-13-12-31-3)15-18(2)24(17)23-16-34-26(28-23)29-25(30)19-8-10-27-11-9-19/h4-11,14-16H,12-13H2,1-3H3,(H,28,29,30)
InChIKeyDUXBBJMJHCCFAC-UHFFFAOYSA-N
MW475.57 g/mol
LogP5.89
Rot. Bonds9

About N-[4-[4-[4-(2-methoxyethoxy)phenoxy]-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide

N-[4-[4-[4-(2-methoxyethoxy)phenoxy]-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide (PubChem CID 86690848) has the molecular formula C26H25N3O4S and a molecular weight of 475.57 g/mol. Its IUPAC name is N-[4-[4-[4-(2-methoxyethoxy)phenoxy]-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[4-[4-[4-(2-methoxyethoxy)phenoxy]-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide
PubChem CID86690848
Molecular FormulaC26H25N3O4S
Molecular Weight475.57 g/mol
Exact Mass475.16
IUPAC NameN-[4-[4-[4-(2-methoxyethoxy)phenoxy]-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide
SMILESCOCCOc1ccc(Oc2cc(C)c(-c3csc(NC(=O)c4ccncc4)n3)c(C)c2)cc1
InChIInChI=1S/C26H25N3O4S/c1-17-14-22(33-21-6-4-20(5-7-21)32-13-12-31-3)15-18(2)24(17)23-16-34-26(28-23)29-25(30)19-8-10-27-11-9-19/h4-11,14-16H,12-13H2,1-3H3,(H,28,29,30)
InChIKeyDUXBBJMJHCCFAC-UHFFFAOYSA-N
XLogP5.89
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.57
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[4-(2-methoxyethoxy)phenoxy]-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide?
The IUPAC name of N-[4-[4-[4-(2-methoxyethoxy)phenoxy]-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide (CID 86690848) is N-[4-[4-[4-(2-methoxyethoxy)phenoxy]-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide.
What is the SMILES notation for N-[4-[4-[4-(2-methoxyethoxy)phenoxy]-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide?
The canonical SMILES for N-[4-[4-[4-(2-methoxyethoxy)phenoxy]-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide is COCCOc1ccc(Oc2cc(C)c(-c3csc(NC(=O)c4ccncc4)n3)c(C)c2)cc1.
What is the InChIKey of N-[4-[4-[4-(2-methoxyethoxy)phenoxy]-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide?
The InChIKey is DUXBBJMJHCCFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4S/c1-17-14-22(33-21-6-4-20(5-7-21)32-13-12-31-3)15-18(2)24(17)23-16-34-26(28-23)29-25(30)19-8-10-27-11-9-19/h4-11,14-16H,12-13H2,1-3H3,(H,28,29,30).
What are the key properties of N-[4-[4-[4-(2-methoxyethoxy)phenoxy]-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide?
N-[4-[4-[4-(2-methoxyethoxy)phenoxy]-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide has a molecular weight of 475.57 g/mol, XLogP of 5.89, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[4-(2-methoxyethoxy)phenoxy]-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 86690848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).