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

C25H23N3O2S — CID 58442549

IUPACN-[4-[4-(4-ethylphenoxy)-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide
SMILESCCc1ccc(Oc2cc(C)c(-c3csc(NC(=O)c4ccncc4)n3)c(C)c2)cc1
InChIInChI=1S/C25H23N3O2S/c1-4-18-5-7-20(8-6-18)30-21-13-16(2)23(17(3)14-21)22-15-31-25(27-22)28-24(29)19-9-11-26-12-10-19/h5-15H,4H2,1-3H3,(H,27,28,29)
InChIKeyXRCPLNCSHVCFOS-UHFFFAOYSA-N
MW429.55 g/mol
LogP6.43
Rot. Bonds6

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

N-[4-[4-(4-ethylphenoxy)-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide (PubChem CID 58442549) has the molecular formula C25H23N3O2S and a molecular weight of 429.55 g/mol. Its IUPAC name is N-[4-[4-(4-ethylphenoxy)-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(4-ethylphenoxy)-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide
PubChem CID58442549
Molecular FormulaC25H23N3O2S
Molecular Weight429.55 g/mol
Exact Mass429.15
IUPAC NameN-[4-[4-(4-ethylphenoxy)-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide
SMILESCCc1ccc(Oc2cc(C)c(-c3csc(NC(=O)c4ccncc4)n3)c(C)c2)cc1
InChIInChI=1S/C25H23N3O2S/c1-4-18-5-7-20(8-6-18)30-21-13-16(2)23(17(3)14-21)22-15-31-25(27-22)28-24(29)19-9-11-26-12-10-19/h5-15H,4H2,1-3H3,(H,27,28,29)
InChIKeyXRCPLNCSHVCFOS-UHFFFAOYSA-N
XLogP6.43
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.55
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(4-ethylphenoxy)-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide?
The IUPAC name of N-[4-[4-(4-ethylphenoxy)-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide (CID 58442549) is N-[4-[4-(4-ethylphenoxy)-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide.
What is the SMILES notation for N-[4-[4-(4-ethylphenoxy)-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide?
The canonical SMILES for N-[4-[4-(4-ethylphenoxy)-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide is CCc1ccc(Oc2cc(C)c(-c3csc(NC(=O)c4ccncc4)n3)c(C)c2)cc1.
What is the InChIKey of N-[4-[4-(4-ethylphenoxy)-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide?
The InChIKey is XRCPLNCSHVCFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O2S/c1-4-18-5-7-20(8-6-18)30-21-13-16(2)23(17(3)14-21)22-15-31-25(27-22)28-24(29)19-9-11-26-12-10-19/h5-15H,4H2,1-3H3,(H,27,28,29).
What are the key properties of N-[4-[4-(4-ethylphenoxy)-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide?
N-[4-[4-(4-ethylphenoxy)-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide has a molecular weight of 429.55 g/mol, XLogP of 6.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(4-ethylphenoxy)-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 58442549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).