N-[4-[2,6-dimethyl-4-(4-methylphenoxy)phenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide

C24H21N3O2S — CID 58442386

IUPACN-[4-[2,6-dimethyl-4-(4-methylphenoxy)phenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide
SMILESCc1ccc(Oc2cc(C)c(-c3csc(NC(=O)c4ccncc4)n3)c(C)c2)cc1
InChIInChI=1S/C24H21N3O2S/c1-15-4-6-19(7-5-15)29-20-12-16(2)22(17(3)13-20)21-14-30-24(26-21)27-23(28)18-8-10-25-11-9-18/h4-14H,1-3H3,(H,26,27,28)
InChIKeyPTGQNPNZEHGRNH-UHFFFAOYSA-N
MW415.52 g/mol
LogP6.17
Rot. Bonds5

About N-[4-[2,6-dimethyl-4-(4-methylphenoxy)phenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide

N-[4-[2,6-dimethyl-4-(4-methylphenoxy)phenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide (PubChem CID 58442386) has the molecular formula C24H21N3O2S and a molecular weight of 415.52 g/mol. Its IUPAC name is N-[4-[2,6-dimethyl-4-(4-methylphenoxy)phenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[4-[2,6-dimethyl-4-(4-methylphenoxy)phenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide
PubChem CID58442386
Molecular FormulaC24H21N3O2S
Molecular Weight415.52 g/mol
Exact Mass415.14
IUPAC NameN-[4-[2,6-dimethyl-4-(4-methylphenoxy)phenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide
SMILESCc1ccc(Oc2cc(C)c(-c3csc(NC(=O)c4ccncc4)n3)c(C)c2)cc1
InChIInChI=1S/C24H21N3O2S/c1-15-4-6-19(7-5-15)29-20-12-16(2)22(17(3)13-20)21-14-30-24(26-21)27-23(28)18-8-10-25-11-9-18/h4-14H,1-3H3,(H,26,27,28)
InChIKeyPTGQNPNZEHGRNH-UHFFFAOYSA-N
XLogP6.17
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.52
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2,6-dimethyl-4-(4-methylphenoxy)phenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide?
The IUPAC name of N-[4-[2,6-dimethyl-4-(4-methylphenoxy)phenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide (CID 58442386) is N-[4-[2,6-dimethyl-4-(4-methylphenoxy)phenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide.
What is the SMILES notation for N-[4-[2,6-dimethyl-4-(4-methylphenoxy)phenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide?
The canonical SMILES for N-[4-[2,6-dimethyl-4-(4-methylphenoxy)phenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide is Cc1ccc(Oc2cc(C)c(-c3csc(NC(=O)c4ccncc4)n3)c(C)c2)cc1.
What is the InChIKey of N-[4-[2,6-dimethyl-4-(4-methylphenoxy)phenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide?
The InChIKey is PTGQNPNZEHGRNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O2S/c1-15-4-6-19(7-5-15)29-20-12-16(2)22(17(3)13-20)21-14-30-24(26-21)27-23(28)18-8-10-25-11-9-18/h4-14H,1-3H3,(H,26,27,28).
What are the key properties of N-[4-[2,6-dimethyl-4-(4-methylphenoxy)phenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide?
N-[4-[2,6-dimethyl-4-(4-methylphenoxy)phenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide has a molecular weight of 415.52 g/mol, XLogP of 6.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2,6-dimethyl-4-(4-methylphenoxy)phenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 58442386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).