2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine

C18H29N5OS — CID 111587499

IUPAC2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1csc(C(C)(C)C)n1)NCc1cc(C(C)C)no1
InChIInChI=1S/C18H29N5OS/c1-7-19-17(21-10-14-8-15(12(2)3)23-24-14)20-9-13-11-25-16(22-13)18(4,5)6/h8,11-12H,7,9-10H2,1-6H3,(H2,19,20,21)
InChIKeyNQYFPEYIHXCKGM-UHFFFAOYSA-N
MW363.53 g/mol
LogP3.81
Rot. Bonds6

About 2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine

2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine (PubChem CID 111587499) has the molecular formula C18H29N5OS and a molecular weight of 363.53 g/mol. Its IUPAC name is 2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine.

Molecular Properties

Compound Name2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
PubChem CID111587499
Molecular FormulaC18H29N5OS
Molecular Weight363.53 g/mol
Exact Mass363.21
IUPAC Name2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1csc(C(C)(C)C)n1)NCc1cc(C(C)C)no1
InChIInChI=1S/C18H29N5OS/c1-7-19-17(21-10-14-8-15(12(2)3)23-24-14)20-9-13-11-25-16(22-13)18(4,5)6/h8,11-12H,7,9-10H2,1-6H3,(H2,19,20,21)
InChIKeyNQYFPEYIHXCKGM-UHFFFAOYSA-N
XLogP3.81
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.53
LogP ≤ 53.81
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-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-2-(thiophen-3-ylmethyl)guanidine
CID 75423897
2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine
CID 111257803
N-tert-butyl-2-[[ethylamino-[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]acetamide
CID 111584064
2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
CID 109432045
1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111586870
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111585176
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111586644
1-ethyl-2-[(4-methylsulfanylphenyl)methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111585390
1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-2-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine
CID 111587423
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111584172
1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111586145
1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111900708

Frequently Asked Questions

What is the IUPAC name of 2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine?
The IUPAC name of 2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine (CID 111587499) is 2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine.
What is the SMILES notation for 2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine?
The canonical SMILES for 2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine is CCN/C(=N\Cc1csc(C(C)(C)C)n1)NCc1cc(C(C)C)no1.
What is the InChIKey of 2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine?
The InChIKey is NQYFPEYIHXCKGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5OS/c1-7-19-17(21-10-14-8-15(12(2)3)23-24-14)20-9-13-11-25-16(22-13)18(4,5)6/h8,11-12H,7,9-10H2,1-6H3,(H2,19,20,21).
What are the key properties of 2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine?
2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine has a molecular weight of 363.53 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine is sourced from PubChem (CID 111587499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).