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

C22H28N4OS — CID 58791848

IUPACN-(6-octoxy-3-pyridinyl)-4-(pyridin-3-ylmethyl)-1,3-thiazol-2-amine
SMILESCCCCCCCCOc1ccc(Nc2nc(Cc3cccnc3)cs2)cn1
InChIInChI=1S/C22H28N4OS/c1-2-3-4-5-6-7-13-27-21-11-10-19(16-24-21)25-22-26-20(17-28-22)14-18-9-8-12-23-15-18/h8-12,15-17H,2-7,13-14H2,1H3,(H,25,26)
InChIKeyQAMGBMKNGFEGKV-UHFFFAOYSA-N
MW396.56 g/mol
LogP6.01
Rot. Bonds12

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

N-(6-octoxy-3-pyridinyl)-4-(pyridin-3-ylmethyl)-1,3-thiazol-2-amine (PubChem CID 58791848) has the molecular formula C22H28N4OS and a molecular weight of 396.56 g/mol. Its IUPAC name is N-(6-octoxy-3-pyridinyl)-4-(pyridin-3-ylmethyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-(6-octoxy-3-pyridinyl)-4-(pyridin-3-ylmethyl)-1,3-thiazol-2-amine
PubChem CID58791848
Molecular FormulaC22H28N4OS
Molecular Weight396.56 g/mol
Exact Mass396.20
IUPAC NameN-(6-octoxy-3-pyridinyl)-4-(pyridin-3-ylmethyl)-1,3-thiazol-2-amine
SMILESCCCCCCCCOc1ccc(Nc2nc(Cc3cccnc3)cs2)cn1
InChIInChI=1S/C22H28N4OS/c1-2-3-4-5-6-7-13-27-21-11-10-19(16-24-21)25-22-26-20(17-28-22)14-18-9-8-12-23-15-18/h8-12,15-17H,2-7,13-14H2,1H3,(H,25,26)
InChIKeyQAMGBMKNGFEGKV-UHFFFAOYSA-N
XLogP6.01
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.56
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-(6-octoxy-3-pyridinyl)-4-(pyridin-3-ylmethyl)-1,3-thiazol-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(6-octoxy-3-pyridinyl)-4-(pyridin-3-ylmethyl)-1,3-thiazol-2-amine?
The IUPAC name of N-(6-octoxy-3-pyridinyl)-4-(pyridin-3-ylmethyl)-1,3-thiazol-2-amine (CID 58791848) is N-(6-octoxy-3-pyridinyl)-4-(pyridin-3-ylmethyl)-1,3-thiazol-2-amine.
What is the SMILES notation for N-(6-octoxy-3-pyridinyl)-4-(pyridin-3-ylmethyl)-1,3-thiazol-2-amine?
The canonical SMILES for N-(6-octoxy-3-pyridinyl)-4-(pyridin-3-ylmethyl)-1,3-thiazol-2-amine is CCCCCCCCOc1ccc(Nc2nc(Cc3cccnc3)cs2)cn1.
What is the InChIKey of N-(6-octoxy-3-pyridinyl)-4-(pyridin-3-ylmethyl)-1,3-thiazol-2-amine?
The InChIKey is QAMGBMKNGFEGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4OS/c1-2-3-4-5-6-7-13-27-21-11-10-19(16-24-21)25-22-26-20(17-28-22)14-18-9-8-12-23-15-18/h8-12,15-17H,2-7,13-14H2,1H3,(H,25,26).
What are the key properties of N-(6-octoxy-3-pyridinyl)-4-(pyridin-3-ylmethyl)-1,3-thiazol-2-amine?
N-(6-octoxy-3-pyridinyl)-4-(pyridin-3-ylmethyl)-1,3-thiazol-2-amine has a molecular weight of 396.56 g/mol, XLogP of 6.01, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-octoxy-3-pyridinyl)-4-(pyridin-3-ylmethyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 58791848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).