3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine

C17H31N5O3S2 — CID 109424718

IUPAC3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine
SMILESCCN/C(=N\CCS(=O)(=O)NCC1CCCCO1)N(C)Cc1csc(C)n1
InChIInChI=1S/C17H31N5O3S2/c1-4-18-17(22(3)12-15-13-26-14(2)21-15)19-8-10-27(23,24)20-11-16-7-5-6-9-25-16/h13,16,20H,4-12H2,1-3H3,(H,18,19)
InChIKeyATLPNCNONGERTB-UHFFFAOYSA-N
MW417.60 g/mol
LogP1.34
Rot. Bonds9

About 3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine

3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine (PubChem CID 109424718) has the molecular formula C17H31N5O3S2 and a molecular weight of 417.60 g/mol. Its IUPAC name is 3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine.

Molecular Properties

Compound Name3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine
PubChem CID109424718
Molecular FormulaC17H31N5O3S2
Molecular Weight417.60 g/mol
Exact Mass417.19
IUPAC Name3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine
SMILESCCN/C(=N\CCS(=O)(=O)NCC1CCCCO1)N(C)Cc1csc(C)n1
InChIInChI=1S/C17H31N5O3S2/c1-4-18-17(22(3)12-15-13-26-14(2)21-15)19-8-10-27(23,24)20-11-16-7-5-6-9-25-16/h13,16,20H,4-12H2,1-3H3,(H,18,19)
InChIKeyATLPNCNONGERTB-UHFFFAOYSA-N
XLogP1.34
TPSA95.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.60
LogP ≤ 51.34
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

N,N-dimethyl-2-[[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-(oxolan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110042804
3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-propylguanidine
CID 109423768
1,3-diethyl-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine
CID 111117769
2-(5-cyclohexyloxypentyl)-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109421838
2-[2-(benzenesulfonyl)ethyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109423193
2-cyclopentyl-N-[2-[[ethylamino-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]ethyl]acetamide;hydroiodide
CID 109421271
3-ethyl-1-methyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109423121
3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine
CID 109423198
2-(cyclopropylmethyl)-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109421889
3-ethyl-1-methyl-2-[2-(2-methylsulfonylethoxy)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109421849
3-ethyl-1-methyl-2-[(4-methylsulfonyloxan-4-yl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109425211
1-ethyl-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111830987

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine?
The IUPAC name of 3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine (CID 109424718) is 3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine.
What is the SMILES notation for 3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine?
The canonical SMILES for 3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine is CCN/C(=N\CCS(=O)(=O)NCC1CCCCO1)N(C)Cc1csc(C)n1.
What is the InChIKey of 3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine?
The InChIKey is ATLPNCNONGERTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5O3S2/c1-4-18-17(22(3)12-15-13-26-14(2)21-15)19-8-10-27(23,24)20-11-16-7-5-6-9-25-16/h13,16,20H,4-12H2,1-3H3,(H,18,19).
What are the key properties of 3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine?
3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine has a molecular weight of 417.60 g/mol, XLogP of 1.34, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine is sourced from PubChem (CID 109424718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).