ethyl 4-[[[N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]methyl]benzoate

C17H22N4O2S — CID 111522444

IUPACethyl 4-[[[N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]methyl]benzoate
SMILESCCOC(=O)c1ccc(CN/C(=N/C)NCc2ncc(C)s2)cc1
InChIInChI=1S/C17H22N4O2S/c1-4-23-16(22)14-7-5-13(6-8-14)10-20-17(18-3)21-11-15-19-9-12(2)24-15/h5-9H,4,10-11H2,1-3H3,(H2,18,20,21)
InChIKeyGYWAAHOEZZBGDH-UHFFFAOYSA-N
MW346.46 g/mol
LogP2.49
Rot. Bonds6

About ethyl 4-[[[N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]methyl]benzoate

ethyl 4-[[[N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]methyl]benzoate (PubChem CID 111522444) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is ethyl 4-[[[N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[[N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]methyl]benzoate
PubChem CID111522444
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Nameethyl 4-[[[N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]methyl]benzoate
SMILESCCOC(=O)c1ccc(CN/C(=N/C)NCc2ncc(C)s2)cc1
InChIInChI=1S/C17H22N4O2S/c1-4-23-16(22)14-7-5-13(6-8-14)10-20-17(18-3)21-11-15-19-9-12(2)24-15/h5-9H,4,10-11H2,1-3H3,(H2,18,20,21)
InChIKeyGYWAAHOEZZBGDH-UHFFFAOYSA-N
XLogP2.49
TPSA75.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 52.49
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

ethyl 4-[[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate
CID 111956691
2-methyl-1-[(4-methylsulfanylphenyl)methyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111523351
1-[(4-tert-butylphenyl)methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111523609
ethyl 4-[[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]methyl]benzoate
CID 111179975
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111524021
1-ethyl-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111522316
1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111524062
ethyl 4-[[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111880652
4-[[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide
CID 111534178
2-methyl-1-(2-methylpropyl)-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111511667
1-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111523098
N-[2-methoxy-5-[[[N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111523965

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[[N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]methyl]benzoate?
The IUPAC name of ethyl 4-[[[N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]methyl]benzoate (CID 111522444) is ethyl 4-[[[N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]methyl]benzoate.
What is the SMILES notation for ethyl 4-[[[N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]methyl]benzoate?
The canonical SMILES for ethyl 4-[[[N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]methyl]benzoate is CCOC(=O)c1ccc(CN/C(=N/C)NCc2ncc(C)s2)cc1.
What is the InChIKey of ethyl 4-[[[N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]methyl]benzoate?
The InChIKey is GYWAAHOEZZBGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-4-23-16(22)14-7-5-13(6-8-14)10-20-17(18-3)21-11-15-19-9-12(2)24-15/h5-9H,4,10-11H2,1-3H3,(H2,18,20,21).
What are the key properties of ethyl 4-[[[N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]methyl]benzoate?
ethyl 4-[[[N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]methyl]benzoate has a molecular weight of 346.46 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[[N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]methyl]benzoate is sourced from PubChem (CID 111522444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).