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

C23H33N5OS — CID 111531609

IUPAC1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(C(=O)N2CCCCC2)cc1)NCCc1ncc(CC)s1
InChIInChI=1S/C23H33N5OS/c1-3-20-17-26-21(30-20)12-13-25-23(24-4-2)27-16-18-8-10-19(11-9-18)22(29)28-14-6-5-7-15-28/h8-11,17H,3-7,12-16H2,1-2H3,(H2,24,25,27)
InChIKeyAVZCQRIIYLOFRG-UHFFFAOYSA-N
MW427.62 g/mol
LogP3.63
Rot. Bonds8

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

1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine (PubChem CID 111531609) has the molecular formula C23H33N5OS and a molecular weight of 427.62 g/mol. Its IUPAC name is 1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine
PubChem CID111531609
Molecular FormulaC23H33N5OS
Molecular Weight427.62 g/mol
Exact Mass427.24
IUPAC Name1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(C(=O)N2CCCCC2)cc1)NCCc1ncc(CC)s1
InChIInChI=1S/C23H33N5OS/c1-3-20-17-26-21(30-20)12-13-25-23(24-4-2)27-16-18-8-10-19(11-9-18)22(29)28-14-6-5-7-15-28/h8-11,17H,3-7,12-16H2,1-2H3,(H2,24,25,27)
InChIKeyAVZCQRIIYLOFRG-UHFFFAOYSA-N
XLogP3.63
TPSA69.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.62
LogP ≤ 53.63
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-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[(4-methylphenyl)methyl]guanidine
CID 111513254
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 111531525
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111532840
N-butan-2-yl-4-[[[ethylamino-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111531240
1-ethyl-3-(2-phenylethyl)-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111134128
1-ethyl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111192875
methyl N-[4-[[[ethylamino-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methylidene]amino]methyl]phenyl]carbamate
CID 111532347
1-butyl-3-ethyl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111149537
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111532176
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[[4-(2-methoxyethoxy)phenyl]methyl]guanidine
CID 111532657
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111531604
1-cyclopentyl-3-ethyl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine
CID 110991395

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine (CID 111531609) is 1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(C(=O)N2CCCCC2)cc1)NCCc1ncc(CC)s1.
What is the InChIKey of 1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine?
The InChIKey is AVZCQRIIYLOFRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5OS/c1-3-20-17-26-21(30-20)12-13-25-23(24-4-2)27-16-18-8-10-19(11-9-18)22(29)28-14-6-5-7-15-28/h8-11,17H,3-7,12-16H2,1-2H3,(H2,24,25,27).
What are the key properties of 1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine?
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine has a molecular weight of 427.62 g/mol, XLogP of 3.63, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111531609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).