2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine

C23H28N4O2S — CID 111620020

IUPAC2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine
SMILESC/N=C(\NCc1coc(-c2cccs2)n1)NCC1CCCOC1c1ccc(C)cc1
InChIInChI=1S/C23H28N4O2S/c1-16-7-9-17(10-8-16)21-18(5-3-11-28-21)13-25-23(24-2)26-14-19-15-29-22(27-19)20-6-4-12-30-20/h4,6-10,12,15,18,21H,3,5,11,13-14H2,1-2H3,(H2,24,25,26)
InChIKeyBSMRZCWKPIXBTL-UHFFFAOYSA-N
MW424.57 g/mol
LogP4.54
Rot. Bonds6

About 2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine

2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine (PubChem CID 111620020) has the molecular formula C23H28N4O2S and a molecular weight of 424.57 g/mol. Its IUPAC name is 2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine
PubChem CID111620020
Molecular FormulaC23H28N4O2S
Molecular Weight424.57 g/mol
Exact Mass424.19
IUPAC Name2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine
SMILESC/N=C(\NCc1coc(-c2cccs2)n1)NCC1CCCOC1c1ccc(C)cc1
InChIInChI=1S/C23H28N4O2S/c1-16-7-9-17(10-8-16)21-18(5-3-11-28-21)13-25-23(24-2)26-14-19-15-29-22(27-19)20-6-4-12-30-20/h4,6-10,12,15,18,21H,3,5,11,13-14H2,1-2H3,(H2,24,25,26)
InChIKeyBSMRZCWKPIXBTL-UHFFFAOYSA-N
XLogP4.54
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine with MolForge

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

Launch Full Analysis

Related Compounds

1-ethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine
CID 111620522
2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine
CID 111591021
2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111620525
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 109403939
2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111407240
1,2-dimethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111478585
2-methyl-1-[2-(4-methylphenyl)propyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine
CID 111622004
2-methyl-1-[(2-methylphenyl)methyl]-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111620244
2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111620505
2-methyl-1-(2-methylcyclopropyl)-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine
CID 111960945
1-(3-anilinopropyl)-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111620306
2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(2-pyrazol-1-ylethyl)guanidine
CID 111620404

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine?
The IUPAC name of 2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine (CID 111620020) is 2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine is C/N=C(\NCc1coc(-c2cccs2)n1)NCC1CCCOC1c1ccc(C)cc1.
What is the InChIKey of 2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine?
The InChIKey is BSMRZCWKPIXBTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2S/c1-16-7-9-17(10-8-16)21-18(5-3-11-28-21)13-25-23(24-2)26-14-19-15-29-22(27-19)20-6-4-12-30-20/h4,6-10,12,15,18,21H,3,5,11,13-14H2,1-2H3,(H2,24,25,26).
What are the key properties of 2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine?
2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine has a molecular weight of 424.57 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine is sourced from PubChem (CID 111620020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).