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

C15H29N5O3S — CID 111592737

IUPAC2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(ethylsulfonylamino)ethyl]guanidine
SMILESCCN/C(=N\Cc1ncc(C(C)(C)C)o1)NCCNS(=O)(=O)CC
InChIInChI=1S/C15H29N5O3S/c1-6-16-14(17-8-9-20-24(21,22)7-2)19-11-13-18-10-12(23-13)15(3,4)5/h10,20H,6-9,11H2,1-5H3,(H2,16,17,19)
InChIKeyRWKKILCXXRIWTF-UHFFFAOYSA-N
MW359.50 g/mol
LogP0.97
Rot. Bonds8

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

2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(ethylsulfonylamino)ethyl]guanidine (PubChem CID 111592737) has the molecular formula C15H29N5O3S and a molecular weight of 359.50 g/mol. Its IUPAC name is 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(ethylsulfonylamino)ethyl]guanidine.

Molecular Properties

Compound Name2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(ethylsulfonylamino)ethyl]guanidine
PubChem CID111592737
Molecular FormulaC15H29N5O3S
Molecular Weight359.50 g/mol
Exact Mass359.20
IUPAC Name2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(ethylsulfonylamino)ethyl]guanidine
SMILESCCN/C(=N\Cc1ncc(C(C)(C)C)o1)NCCNS(=O)(=O)CC
InChIInChI=1S/C15H29N5O3S/c1-6-16-14(17-8-9-20-24(21,22)7-2)19-11-13-18-10-12(23-13)15(3,4)5/h10,20H,6-9,11H2,1-5H3,(H2,16,17,19)
InChIKeyRWKKILCXXRIWTF-UHFFFAOYSA-N
XLogP0.97
TPSA108.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 50.97
H-Bond Donors ≤ 53
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'}

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Related Compounds

2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-ethylguanidine;hydroiodide
CID 111593441
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[3-(dimethylamino)propyl]-3-ethylguanidine
CID 111595522
N-[2-[[N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-hydroxybenzamide
CID 111991367
N-[2-[[N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-hydroxybenzamide;hydroiodide
CID 111991366
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(3-phenylpropyl)guanidine
CID 111592823
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine
CID 111593778
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine
CID 111593794
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111592702
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(2-nitroanilino)ethyl]guanidine
CID 111592567
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[2-(2,6-difluorophenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 111593505
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111592869
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(4-methylphenoxy)propyl]guanidine
CID 111595840

Frequently Asked Questions

What is the IUPAC name of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(ethylsulfonylamino)ethyl]guanidine?
The IUPAC name of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(ethylsulfonylamino)ethyl]guanidine (CID 111592737) is 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(ethylsulfonylamino)ethyl]guanidine.
What is the SMILES notation for 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(ethylsulfonylamino)ethyl]guanidine?
The canonical SMILES for 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(ethylsulfonylamino)ethyl]guanidine is CCN/C(=N\Cc1ncc(C(C)(C)C)o1)NCCNS(=O)(=O)CC.
What is the InChIKey of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(ethylsulfonylamino)ethyl]guanidine?
The InChIKey is RWKKILCXXRIWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N5O3S/c1-6-16-14(17-8-9-20-24(21,22)7-2)19-11-13-18-10-12(23-13)15(3,4)5/h10,20H,6-9,11H2,1-5H3,(H2,16,17,19).
What are the key properties of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(ethylsulfonylamino)ethyl]guanidine?
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(ethylsulfonylamino)ethyl]guanidine has a molecular weight of 359.50 g/mol, XLogP of 0.97, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(ethylsulfonylamino)ethyl]guanidine is sourced from PubChem (CID 111592737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).