4-(6-methyl-3-pyridinyl)-N-(6-octoxy-3-pyridinyl)-1,3-thiazol-2-amine

C22H28N4OS — CID 58791380

IUPAC4-(6-methyl-3-pyridinyl)-N-(6-octoxy-3-pyridinyl)-1,3-thiazol-2-amine
SMILESCCCCCCCCOc1ccc(Nc2nc(-c3ccc(C)nc3)cs2)cn1
InChIInChI=1S/C22H28N4OS/c1-3-4-5-6-7-8-13-27-21-12-11-19(15-24-21)25-22-26-20(16-28-22)18-10-9-17(2)23-14-18/h9-12,14-16H,3-8,13H2,1-2H3,(H,25,26)
InChIKeyKJFPFFMXKJNERA-UHFFFAOYSA-N
MW396.56 g/mol
LogP6.39
Rot. Bonds11

About 4-(6-methyl-3-pyridinyl)-N-(6-octoxy-3-pyridinyl)-1,3-thiazol-2-amine

4-(6-methyl-3-pyridinyl)-N-(6-octoxy-3-pyridinyl)-1,3-thiazol-2-amine (PubChem CID 58791380) has the molecular formula C22H28N4OS and a molecular weight of 396.56 g/mol. Its IUPAC name is 4-(6-methyl-3-pyridinyl)-N-(6-octoxy-3-pyridinyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-(6-methyl-3-pyridinyl)-N-(6-octoxy-3-pyridinyl)-1,3-thiazol-2-amine
PubChem CID58791380
Molecular FormulaC22H28N4OS
Molecular Weight396.56 g/mol
Exact Mass396.20
IUPAC Name4-(6-methyl-3-pyridinyl)-N-(6-octoxy-3-pyridinyl)-1,3-thiazol-2-amine
SMILESCCCCCCCCOc1ccc(Nc2nc(-c3ccc(C)nc3)cs2)cn1
InChIInChI=1S/C22H28N4OS/c1-3-4-5-6-7-8-13-27-21-12-11-19(15-24-21)25-22-26-20(16-28-22)18-10-9-17(2)23-14-18/h9-12,14-16H,3-8,13H2,1-2H3,(H,25,26)
InChIKeyKJFPFFMXKJNERA-UHFFFAOYSA-N
XLogP6.39
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.56
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 4-(6-methyl-3-pyridinyl)-N-(6-octoxy-3-pyridinyl)-1,3-thiazol-2-amine?
The IUPAC name of 4-(6-methyl-3-pyridinyl)-N-(6-octoxy-3-pyridinyl)-1,3-thiazol-2-amine (CID 58791380) is 4-(6-methyl-3-pyridinyl)-N-(6-octoxy-3-pyridinyl)-1,3-thiazol-2-amine.
What is the SMILES notation for 4-(6-methyl-3-pyridinyl)-N-(6-octoxy-3-pyridinyl)-1,3-thiazol-2-amine?
The canonical SMILES for 4-(6-methyl-3-pyridinyl)-N-(6-octoxy-3-pyridinyl)-1,3-thiazol-2-amine is CCCCCCCCOc1ccc(Nc2nc(-c3ccc(C)nc3)cs2)cn1.
What is the InChIKey of 4-(6-methyl-3-pyridinyl)-N-(6-octoxy-3-pyridinyl)-1,3-thiazol-2-amine?
The InChIKey is KJFPFFMXKJNERA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4OS/c1-3-4-5-6-7-8-13-27-21-12-11-19(15-24-21)25-22-26-20(16-28-22)18-10-9-17(2)23-14-18/h9-12,14-16H,3-8,13H2,1-2H3,(H,25,26).
What are the key properties of 4-(6-methyl-3-pyridinyl)-N-(6-octoxy-3-pyridinyl)-1,3-thiazol-2-amine?
4-(6-methyl-3-pyridinyl)-N-(6-octoxy-3-pyridinyl)-1,3-thiazol-2-amine has a molecular weight of 396.56 g/mol, XLogP of 6.39, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-methyl-3-pyridinyl)-N-(6-octoxy-3-pyridinyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 58791380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).