1-ethyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine

C21H31N5S — CID 111411207

IUPAC1-ethyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(CN2CCCCC2)cc1)NCc1cnc(C)s1
InChIInChI=1S/C21H31N5S/c1-3-22-21(25-15-20-14-23-17(2)27-20)24-13-18-7-9-19(10-8-18)16-26-11-5-4-6-12-26/h7-10,14H,3-6,11-13,15-16H2,1-2H3,(H2,22,24,25)
InChIKeyTZCTXBQVDSAYTC-UHFFFAOYSA-N
MW385.58 g/mol
LogP3.69
Rot. Bonds7

About 1-ethyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine

1-ethyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine (PubChem CID 111411207) has the molecular formula C21H31N5S and a molecular weight of 385.58 g/mol. Its IUPAC name is 1-ethyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
PubChem CID111411207
Molecular FormulaC21H31N5S
Molecular Weight385.58 g/mol
Exact Mass385.23
IUPAC Name1-ethyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(CN2CCCCC2)cc1)NCc1cnc(C)s1
InChIInChI=1S/C21H31N5S/c1-3-22-21(25-15-20-14-23-17(2)27-20)24-13-18-7-9-19(10-8-18)16-26-11-5-4-6-12-26/h7-10,14H,3-6,11-13,15-16H2,1-2H3,(H2,22,24,25)
InChIKeyTZCTXBQVDSAYTC-UHFFFAOYSA-N
XLogP3.69
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.58
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-ethyl-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111776837
2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
CID 109432037
1-ethyl-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111534855
1-ethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111601991
1-ethyl-3-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111787452
1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-ethyl-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111965305
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111845749
1-ethyl-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-propan-2-ylguanidine
CID 111125758
1-ethyl-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111410987
1-ethyl-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111394359
1-ethyl-3-(2-methylpropyl)-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111180673
1-ethyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111393651

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine (CID 111411207) is 1-ethyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(CN2CCCCC2)cc1)NCc1cnc(C)s1.
What is the InChIKey of 1-ethyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is TZCTXBQVDSAYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5S/c1-3-22-21(25-15-20-14-23-17(2)27-20)24-13-18-7-9-19(10-8-18)16-26-11-5-4-6-12-26/h7-10,14H,3-6,11-13,15-16H2,1-2H3,(H2,22,24,25).
What are the key properties of 1-ethyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine?
1-ethyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine has a molecular weight of 385.58 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111411207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).