1-ethyl-2-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine

C21H31N5O2S2 — CID 111523235

IUPAC1-ethyl-2-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(S(=O)(=O)N2CCCC(C)C2)cc1)NCc1ncc(C)s1
InChIInChI=1S/C21H31N5O2S2/c1-4-22-21(25-14-20-23-12-17(3)29-20)24-13-18-7-9-19(10-8-18)30(27,28)26-11-5-6-16(2)15-26/h7-10,12,16H,4-6,11,13-15H2,1-3H3,(H2,22,24,25)
InChIKeyBBALLWQUKOFJLO-UHFFFAOYSA-N
MW449.65 g/mol
LogP3.13
Rot. Bonds7

About 1-ethyl-2-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine

1-ethyl-2-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine (PubChem CID 111523235) has the molecular formula C21H31N5O2S2 and a molecular weight of 449.65 g/mol. Its IUPAC name is 1-ethyl-2-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
PubChem CID111523235
Molecular FormulaC21H31N5O2S2
Molecular Weight449.65 g/mol
Exact Mass449.19
IUPAC Name1-ethyl-2-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(S(=O)(=O)N2CCCC(C)C2)cc1)NCc1ncc(C)s1
InChIInChI=1S/C21H31N5O2S2/c1-4-22-21(25-14-20-23-12-17(3)29-20)24-13-18-7-9-19(10-8-18)30(27,28)26-11-5-6-16(2)15-26/h7-10,12,16H,4-6,11,13-15H2,1-3H3,(H2,22,24,25)
InChIKeyBBALLWQUKOFJLO-UHFFFAOYSA-N
XLogP3.13
TPSA86.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.65
LogP ≤ 53.13
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-tert-butyl-3-ethyl-2-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]guanidine
CID 110964941
1-ethyl-3-(2-methylcyclopropyl)-2-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]guanidine
CID 111961057
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111511763
4-[[[ethylamino-[(5-methyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111524449
1-(cyclopropylmethyl)-3-ethyl-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111868332
1-ethyl-3-[(4-fluorophenyl)methyl]-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111232179
2-[[4-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111524163
1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111522283
2-[(6-cyclohexyloxy-3-pyridinyl)methyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111524378
2-benzyl-1-ethyl-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 110954073
1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[(4-propan-2-yloxyphenyl)methyl]guanidine
CID 111523153
1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111523274

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-2-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine (CID 111523235) is 1-ethyl-2-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-2-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine is CCN/C(=N\Cc1ccc(S(=O)(=O)N2CCCC(C)C2)cc1)NCc1ncc(C)s1.
What is the InChIKey of 1-ethyl-2-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine?
The InChIKey is BBALLWQUKOFJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O2S2/c1-4-22-21(25-14-20-23-12-17(3)29-20)24-13-18-7-9-19(10-8-18)30(27,28)26-11-5-6-16(2)15-26/h7-10,12,16H,4-6,11,13-15H2,1-3H3,(H2,22,24,25).
What are the key properties of 1-ethyl-2-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine?
1-ethyl-2-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine has a molecular weight of 449.65 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine is sourced from PubChem (CID 111523235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).