2-[4-[4-[4-oxo-5-(2-phenylethyl)-3H-pyridin-2-yl]butyl]-1,3-thiazol-2-yl]guanidine

C21H25N5OS — CID 147334919

IUPAC2-[4-[4-[4-oxo-5-(2-phenylethyl)-3H-pyridin-2-yl]butyl]-1,3-thiazol-2-yl]guanidine
SMILESNC(N)=Nc1nc(CCCCC2=NC=C(CCc3ccccc3)C(=O)C2)cs1
InChIInChI=1S/C21H25N5OS/c22-20(23)26-21-25-18(14-28-21)9-5-4-8-17-12-19(27)16(13-24-17)11-10-15-6-2-1-3-7-15/h1-3,6-7,13-14H,4-5,8-12H2,(H4,22,23,25,26)
InChIKeyDCJJEJSZHLOUJD-UHFFFAOYSA-N
MW395.53 g/mol
LogP3.69
Rot. Bonds9

About 2-[4-[4-[4-oxo-5-(2-phenylethyl)-3H-pyridin-2-yl]butyl]-1,3-thiazol-2-yl]guanidine

2-[4-[4-[4-oxo-5-(2-phenylethyl)-3H-pyridin-2-yl]butyl]-1,3-thiazol-2-yl]guanidine (PubChem CID 147334919) has the molecular formula C21H25N5OS and a molecular weight of 395.53 g/mol. Its IUPAC name is 2-[4-[4-[4-oxo-5-(2-phenylethyl)-3H-pyridin-2-yl]butyl]-1,3-thiazol-2-yl]guanidine.

Molecular Properties

Compound Name2-[4-[4-[4-oxo-5-(2-phenylethyl)-3H-pyridin-2-yl]butyl]-1,3-thiazol-2-yl]guanidine
PubChem CID147334919
Molecular FormulaC21H25N5OS
Molecular Weight395.53 g/mol
Exact Mass395.18
IUPAC Name2-[4-[4-[4-oxo-5-(2-phenylethyl)-3H-pyridin-2-yl]butyl]-1,3-thiazol-2-yl]guanidine
SMILESNC(N)=Nc1nc(CCCCC2=NC=C(CCc3ccccc3)C(=O)C2)cs1
InChIInChI=1S/C21H25N5OS/c22-20(23)26-21-25-18(14-28-21)9-5-4-8-17-12-19(27)16(13-24-17)11-10-15-6-2-1-3-7-15/h1-3,6-7,13-14H,4-5,8-12H2,(H4,22,23,25,26)
InChIKeyDCJJEJSZHLOUJD-UHFFFAOYSA-N
XLogP3.69
TPSA106.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[4-[4-[4-oxo-5-(2-phenylethyl)-3H-pyridin-2-yl]butyl]-1,3-thiazol-2-yl]guanidine 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 2-[4-[4-[4-oxo-5-(2-phenylethyl)-3H-pyridin-2-yl]butyl]-1,3-thiazol-2-yl]guanidine?
The IUPAC name of 2-[4-[4-[4-oxo-5-(2-phenylethyl)-3H-pyridin-2-yl]butyl]-1,3-thiazol-2-yl]guanidine (CID 147334919) is 2-[4-[4-[4-oxo-5-(2-phenylethyl)-3H-pyridin-2-yl]butyl]-1,3-thiazol-2-yl]guanidine.
What is the SMILES notation for 2-[4-[4-[4-oxo-5-(2-phenylethyl)-3H-pyridin-2-yl]butyl]-1,3-thiazol-2-yl]guanidine?
The canonical SMILES for 2-[4-[4-[4-oxo-5-(2-phenylethyl)-3H-pyridin-2-yl]butyl]-1,3-thiazol-2-yl]guanidine is NC(N)=Nc1nc(CCCCC2=NC=C(CCc3ccccc3)C(=O)C2)cs1.
What is the InChIKey of 2-[4-[4-[4-oxo-5-(2-phenylethyl)-3H-pyridin-2-yl]butyl]-1,3-thiazol-2-yl]guanidine?
The InChIKey is DCJJEJSZHLOUJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5OS/c22-20(23)26-21-25-18(14-28-21)9-5-4-8-17-12-19(27)16(13-24-17)11-10-15-6-2-1-3-7-15/h1-3,6-7,13-14H,4-5,8-12H2,(H4,22,23,25,26).
What are the key properties of 2-[4-[4-[4-oxo-5-(2-phenylethyl)-3H-pyridin-2-yl]butyl]-1,3-thiazol-2-yl]guanidine?
2-[4-[4-[4-oxo-5-(2-phenylethyl)-3H-pyridin-2-yl]butyl]-1,3-thiazol-2-yl]guanidine has a molecular weight of 395.53 g/mol, XLogP of 3.69, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-oxo-5-(2-phenylethyl)-3H-pyridin-2-yl]butyl]-1,3-thiazol-2-yl]guanidine is sourced from PubChem (CID 147334919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).