1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine

C19H31N5O3S2 — CID 111586865

IUPAC1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
SMILESCCN(CC)S(=O)(=O)c1ccc(CCN/C(=N/C)NCc2cc(C(C)C)no2)s1
InChIInChI=1S/C19H31N5O3S2/c1-6-24(7-2)29(25,26)18-9-8-16(28-18)10-11-21-19(20-5)22-13-15-12-17(14(3)4)23-27-15/h8-9,12,14H,6-7,10-11,13H2,1-5H3,(H2,20,21,22)
InChIKeyMQVWEGBVAWDZFY-UHFFFAOYSA-N
MW441.62 g/mol
LogP2.80
Rot. Bonds10

About 1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine

1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine (PubChem CID 111586865) has the molecular formula C19H31N5O3S2 and a molecular weight of 441.62 g/mol. Its IUPAC name is 1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
PubChem CID111586865
Molecular FormulaC19H31N5O3S2
Molecular Weight441.62 g/mol
Exact Mass441.19
IUPAC Name1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
SMILESCCN(CC)S(=O)(=O)c1ccc(CCN/C(=N/C)NCc2cc(C(C)C)no2)s1
InChIInChI=1S/C19H31N5O3S2/c1-6-24(7-2)29(25,26)18-9-8-16(28-18)10-11-21-19(20-5)22-13-15-12-17(14(3)4)23-27-15/h8-9,12,14H,6-7,10-11,13H2,1-5H3,(H2,20,21,22)
InChIKeyMQVWEGBVAWDZFY-UHFFFAOYSA-N
XLogP2.80
TPSA99.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.62
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-benzyl-3-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methylguanidine;hydroiodide
CID 110954511
1-butyl-3-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methylguanidine;hydroiodide
CID 111150137
1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine
CID 111971830
1-[3-(diethylamino)propyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111584028
1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704203
2-methyl-1-pentyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111587256
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111587400
1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111405286
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111585523
2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111586507
1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111855628
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111586118

Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine?
The IUPAC name of 1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine (CID 111586865) is 1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine.
What is the SMILES notation for 1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine?
The canonical SMILES for 1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine is CCN(CC)S(=O)(=O)c1ccc(CCN/C(=N/C)NCc2cc(C(C)C)no2)s1.
What is the InChIKey of 1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine?
The InChIKey is MQVWEGBVAWDZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O3S2/c1-6-24(7-2)29(25,26)18-9-8-16(28-18)10-11-21-19(20-5)22-13-15-12-17(14(3)4)23-27-15/h8-9,12,14H,6-7,10-11,13H2,1-5H3,(H2,20,21,22).
What are the key properties of 1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine?
1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine has a molecular weight of 441.62 g/mol, XLogP of 2.80, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine is sourced from PubChem (CID 111586865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).