1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine

C16H23N5OS — CID 111533201

IUPAC1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine
SMILESCCc1cnc(CCN/C(=N\C)NCc2ccc(OC)nc2)s1
InChIInChI=1S/C16H23N5OS/c1-4-13-11-20-15(23-13)7-8-18-16(17-2)21-10-12-5-6-14(22-3)19-9-12/h5-6,9,11H,4,7-8,10H2,1-3H3,(H2,17,18,21)
InChIKeyLXELIBSLHQMURJ-UHFFFAOYSA-N
MW333.46 g/mol
LogP2.02
Rot. Bonds7

About 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine

1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine (PubChem CID 111533201) has the molecular formula C16H23N5OS and a molecular weight of 333.46 g/mol. Its IUPAC name is 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine
PubChem CID111533201
Molecular FormulaC16H23N5OS
Molecular Weight333.46 g/mol
Exact Mass333.16
IUPAC Name1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine
SMILESCCc1cnc(CCN/C(=N\C)NCc2ccc(OC)nc2)s1
InChIInChI=1S/C16H23N5OS/c1-4-13-11-20-15(23-13)7-8-18-16(17-2)21-10-12-5-6-14(22-3)19-9-12/h5-6,9,11H,4,7-8,10H2,1-3H3,(H2,17,18,21)
InChIKeyLXELIBSLHQMURJ-UHFFFAOYSA-N
XLogP2.02
TPSA71.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 52.02
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-[[4-(dimethylamino)phenyl]methyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine
CID 111531809
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111532536
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine
CID 111512592
methyl 5-[[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate
CID 111531939
1-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111531720
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[(2-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111531118
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111531480
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 111535502
1-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine
CID 111532153
1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111536202
N,N-diethyl-4-[[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111532926
1-(2,3-dihydro-1H-inden-5-ylmethyl)-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111532074

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine (CID 111533201) is 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine is CCc1cnc(CCN/C(=N\C)NCc2ccc(OC)nc2)s1.
What is the InChIKey of 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine?
The InChIKey is LXELIBSLHQMURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5OS/c1-4-13-11-20-15(23-13)7-8-18-16(17-2)21-10-12-5-6-14(22-3)19-9-12/h5-6,9,11H,4,7-8,10H2,1-3H3,(H2,17,18,21).
What are the key properties of 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine?
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine has a molecular weight of 333.46 g/mol, XLogP of 2.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111533201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).