1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine

C20H25N5OS — CID 111980397

IUPAC1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1csc(C(C)C)n1)NCc1coc(-c2ccccc2)n1
InChIInChI=1S/C20H25N5OS/c1-4-21-20(23-11-17-13-27-19(25-17)14(2)3)22-10-16-12-26-18(24-16)15-8-6-5-7-9-15/h5-9,12-14H,4,10-11H2,1-3H3,(H2,21,22,23)
InChIKeyXYZVPHJFGNMGJA-UHFFFAOYSA-N
MW383.52 g/mol
LogP4.18
Rot. Bonds7

About 1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine

1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine (PubChem CID 111980397) has the molecular formula C20H25N5OS and a molecular weight of 383.52 g/mol. Its IUPAC name is 1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine
PubChem CID111980397
Molecular FormulaC20H25N5OS
Molecular Weight383.52 g/mol
Exact Mass383.18
IUPAC Name1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1csc(C(C)C)n1)NCc1coc(-c2ccccc2)n1
InChIInChI=1S/C20H25N5OS/c1-4-21-20(23-11-17-13-27-19(25-17)14(2)3)22-10-16-12-26-18(24-16)15-8-6-5-7-9-15/h5-9,12-14H,4,10-11H2,1-3H3,(H2,21,22,23)
InChIKeyXYZVPHJFGNMGJA-UHFFFAOYSA-N
XLogP4.18
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 54.18
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'}

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Related Compounds

1-ethyl-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111547376
1-ethyl-3-(1-phenylethyl)-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine
CID 111545655
1-ethyl-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111552463
N-[4-[[[ethylamino-[(2-phenyl-1,3-oxazol-4-yl)methylamino]methylidene]amino]methyl]phenyl]-2-methylpropanamide
CID 111552871
1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111553264
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine
CID 111836327
1-tert-butyl-3-ethyl-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine
CID 111547093
2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111552644
2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111553183
2-[(3-bromophenyl)methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111552541
2-[[2-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111552880
2-[(2,5-dimethylfuran-3-yl)methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111980572

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine (CID 111980397) is 1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine is CCN/C(=N\Cc1csc(C(C)C)n1)NCc1coc(-c2ccccc2)n1.
What is the InChIKey of 1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine?
The InChIKey is XYZVPHJFGNMGJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5OS/c1-4-21-20(23-11-17-13-27-19(25-17)14(2)3)22-10-16-12-26-18(24-16)15-8-6-5-7-9-15/h5-9,12-14H,4,10-11H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine?
1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine has a molecular weight of 383.52 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine is sourced from PubChem (CID 111980397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).