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

C27H27N3O4S — CID 86690870

IUPACN-[4-[4-[4-(3-methoxypropoxy)phenoxy]-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide
SMILESCOCCCOc1ccc(Oc2cc(C)c(-c3csc(NC(=O)c4ccncc4)n3)c(C)c2)cc1
InChIInChI=1S/C27H27N3O4S/c1-18-15-23(34-22-7-5-21(6-8-22)33-14-4-13-32-3)16-19(2)25(18)24-17-35-27(29-24)30-26(31)20-9-11-28-12-10-20/h5-12,15-17H,4,13-14H2,1-3H3,(H,29,30,31)
InChIKeyGSTRHXFIWDNYDJ-UHFFFAOYSA-N
MW489.60 g/mol
LogP6.28
Rot. Bonds10

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

N-[4-[4-[4-(3-methoxypropoxy)phenoxy]-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide (PubChem CID 86690870) has the molecular formula C27H27N3O4S and a molecular weight of 489.60 g/mol. Its IUPAC name is N-[4-[4-[4-(3-methoxypropoxy)phenoxy]-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[4-[4-[4-(3-methoxypropoxy)phenoxy]-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide
PubChem CID86690870
Molecular FormulaC27H27N3O4S
Molecular Weight489.60 g/mol
Exact Mass489.17
IUPAC NameN-[4-[4-[4-(3-methoxypropoxy)phenoxy]-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide
SMILESCOCCCOc1ccc(Oc2cc(C)c(-c3csc(NC(=O)c4ccncc4)n3)c(C)c2)cc1
InChIInChI=1S/C27H27N3O4S/c1-18-15-23(34-22-7-5-21(6-8-22)33-14-4-13-32-3)16-19(2)25(18)24-17-35-27(29-24)30-26(31)20-9-11-28-12-10-20/h5-12,15-17H,4,13-14H2,1-3H3,(H,29,30,31)
InChIKeyGSTRHXFIWDNYDJ-UHFFFAOYSA-N
XLogP6.28
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.60
LogP ≤ 56.28
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-(3-methoxypropoxy)phenoxy]-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide?
The IUPAC name of N-[4-[4-[4-(3-methoxypropoxy)phenoxy]-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide (CID 86690870) is N-[4-[4-[4-(3-methoxypropoxy)phenoxy]-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide.
What is the SMILES notation for N-[4-[4-[4-(3-methoxypropoxy)phenoxy]-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide?
The canonical SMILES for N-[4-[4-[4-(3-methoxypropoxy)phenoxy]-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide is COCCCOc1ccc(Oc2cc(C)c(-c3csc(NC(=O)c4ccncc4)n3)c(C)c2)cc1.
What is the InChIKey of N-[4-[4-[4-(3-methoxypropoxy)phenoxy]-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide?
The InChIKey is GSTRHXFIWDNYDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4S/c1-18-15-23(34-22-7-5-21(6-8-22)33-14-4-13-32-3)16-19(2)25(18)24-17-35-27(29-24)30-26(31)20-9-11-28-12-10-20/h5-12,15-17H,4,13-14H2,1-3H3,(H,29,30,31).
What are the key properties of N-[4-[4-[4-(3-methoxypropoxy)phenoxy]-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide?
N-[4-[4-[4-(3-methoxypropoxy)phenoxy]-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide has a molecular weight of 489.60 g/mol, XLogP of 6.28, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[4-(3-methoxypropoxy)phenoxy]-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 86690870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).