1-(1-benzylpiperidin-4-yl)-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-ethylguanidine

C22H33N5S — CID 111759389

IUPAC1-(1-benzylpiperidin-4-yl)-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-ethylguanidine
SMILESCCN/C(=N\CCc1sc(C)nc1C)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H33N5S/c1-4-23-22(24-13-10-21-17(2)25-18(3)28-21)26-20-11-14-27(15-12-20)16-19-8-6-5-7-9-19/h5-9,20H,4,10-16H2,1-3H3,(H2,23,24,26)
InChIKeyWFPMXHDMTCPCFZ-UHFFFAOYSA-N
MW399.61 g/mol
LogP3.52
Rot. Bonds7

About 1-(1-benzylpiperidin-4-yl)-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-ethylguanidine

1-(1-benzylpiperidin-4-yl)-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-ethylguanidine (PubChem CID 111759389) has the molecular formula C22H33N5S and a molecular weight of 399.61 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-ethylguanidine.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-ethylguanidine
PubChem CID111759389
Molecular FormulaC22H33N5S
Molecular Weight399.61 g/mol
Exact Mass399.25
IUPAC Name1-(1-benzylpiperidin-4-yl)-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-ethylguanidine
SMILESCCN/C(=N\CCc1sc(C)nc1C)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H33N5S/c1-4-23-22(24-13-10-21-17(2)25-18(3)28-21)26-20-11-14-27(15-12-20)16-19-8-6-5-7-9-19/h5-9,20H,4,10-16H2,1-3H3,(H2,23,24,26)
InChIKeyWFPMXHDMTCPCFZ-UHFFFAOYSA-N
XLogP3.52
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.61
LogP ≤ 53.52
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-(1-benzylpiperidin-4-yl)-2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]guanidine
CID 119148060
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 110986255
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[2-(3-fluorophenyl)ethyl]guanidine
CID 110987226
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111689772
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 110986093
1-(1-benzylpiperidin-4-yl)-2-[2-(diethylamino)ethyl]-3-ethylguanidine;hydroiodide
CID 110986373
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 110987259
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[4-(2-phenylethoxy)butyl]guanidine
CID 110987168
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
CID 110987529
2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111771785
1-(1-benzylpiperidin-4-yl)-2-[2-(tert-butylamino)ethyl]-3-ethylguanidine;hydroiodide
CID 111759420
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide
CID 110987167

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-ethylguanidine?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-ethylguanidine (CID 111759389) is 1-(1-benzylpiperidin-4-yl)-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-ethylguanidine.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-ethylguanidine?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-ethylguanidine is CCN/C(=N\CCc1sc(C)nc1C)NC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-ethylguanidine?
The InChIKey is WFPMXHDMTCPCFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5S/c1-4-23-22(24-13-10-21-17(2)25-18(3)28-21)26-20-11-14-27(15-12-20)16-19-8-6-5-7-9-19/h5-9,20H,4,10-16H2,1-3H3,(H2,23,24,26).
What are the key properties of 1-(1-benzylpiperidin-4-yl)-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-ethylguanidine?
1-(1-benzylpiperidin-4-yl)-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-ethylguanidine has a molecular weight of 399.61 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-4-yl)-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-ethylguanidine is sourced from PubChem (CID 111759389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).