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

C24H21N3O3S — CID 53389629

IUPACN-[4-[4-(4-methoxyphenoxy)-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide
SMILESCOc1ccc(Oc2cc(C)c(-c3csc(NC(=O)c4ccncc4)n3)c(C)c2)cc1
InChIInChI=1S/C24H21N3O3S/c1-15-12-20(30-19-6-4-18(29-3)5-7-19)13-16(2)22(15)21-14-31-24(26-21)27-23(28)17-8-10-25-11-9-17/h4-14H,1-3H3,(H,26,27,28)
InChIKeyNBNNDUZYMXBCOX-UHFFFAOYSA-N
MW431.52 g/mol
LogP5.88
Rot. Bonds6

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

N-[4-[4-(4-methoxyphenoxy)-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide (PubChem CID 53389629) has the molecular formula C24H21N3O3S and a molecular weight of 431.52 g/mol. Its IUPAC name is N-[4-[4-(4-methoxyphenoxy)-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(4-methoxyphenoxy)-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide
PubChem CID53389629
Molecular FormulaC24H21N3O3S
Molecular Weight431.52 g/mol
Exact Mass431.13
IUPAC NameN-[4-[4-(4-methoxyphenoxy)-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide
SMILESCOc1ccc(Oc2cc(C)c(-c3csc(NC(=O)c4ccncc4)n3)c(C)c2)cc1
InChIInChI=1S/C24H21N3O3S/c1-15-12-20(30-19-6-4-18(29-3)5-7-19)13-16(2)22(15)21-14-31-24(26-21)27-23(28)17-8-10-25-11-9-17/h4-14H,1-3H3,(H,26,27,28)
InChIKeyNBNNDUZYMXBCOX-UHFFFAOYSA-N
XLogP5.88
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.52
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(4-methoxyphenoxy)-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide?
The IUPAC name of N-[4-[4-(4-methoxyphenoxy)-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide (CID 53389629) is N-[4-[4-(4-methoxyphenoxy)-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide.
What is the SMILES notation for N-[4-[4-(4-methoxyphenoxy)-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide?
The canonical SMILES for N-[4-[4-(4-methoxyphenoxy)-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide is COc1ccc(Oc2cc(C)c(-c3csc(NC(=O)c4ccncc4)n3)c(C)c2)cc1.
What is the InChIKey of N-[4-[4-(4-methoxyphenoxy)-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide?
The InChIKey is NBNNDUZYMXBCOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O3S/c1-15-12-20(30-19-6-4-18(29-3)5-7-19)13-16(2)22(15)21-14-31-24(26-21)27-23(28)17-8-10-25-11-9-17/h4-14H,1-3H3,(H,26,27,28).
What are the key properties of N-[4-[4-(4-methoxyphenoxy)-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide?
N-[4-[4-(4-methoxyphenoxy)-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide has a molecular weight of 431.52 g/mol, XLogP of 5.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(4-methoxyphenoxy)-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 53389629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).