methyl 7-[[N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]heptanoate

C16H28N4O2S — CID 111932078

IUPACmethyl 7-[[N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]heptanoate
SMILESC/N=C(\NCCCCCCC(=O)OC)NCCc1csc(C)n1
InChIInChI=1S/C16H28N4O2S/c1-13-20-14(12-23-13)9-11-19-16(17-2)18-10-7-5-4-6-8-15(21)22-3/h12H,4-11H2,1-3H3,(H2,17,18,19)
InChIKeyZQYLJBVZFPWCRY-UHFFFAOYSA-N
MW340.49 g/mol
LogP2.28
Rot. Bonds10

About methyl 7-[[N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]heptanoate

methyl 7-[[N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]heptanoate (PubChem CID 111932078) has the molecular formula C16H28N4O2S and a molecular weight of 340.49 g/mol. Its IUPAC name is methyl 7-[[N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]heptanoate.

Molecular Properties

Compound Namemethyl 7-[[N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]heptanoate
PubChem CID111932078
Molecular FormulaC16H28N4O2S
Molecular Weight340.49 g/mol
Exact Mass340.19
IUPAC Namemethyl 7-[[N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]heptanoate
SMILESC/N=C(\NCCCCCCC(=O)OC)NCCc1csc(C)n1
InChIInChI=1S/C16H28N4O2S/c1-13-20-14(12-23-13)9-11-19-16(17-2)18-10-7-5-4-6-8-15(21)22-3/h12H,4-11H2,1-3H3,(H2,17,18,19)
InChIKeyZQYLJBVZFPWCRY-UHFFFAOYSA-N
XLogP2.28
TPSA75.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[[N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]butanoate;hydroiodide
CID 111933935
1-(2-methoxyethyl)-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 110942560
1-(4-ethoxybutyl)-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111933992
1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111932790
methyl 4-[2-[[N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]ethyl]benzoate;hydroiodide
CID 111933422
methyl 3-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]propanoate
CID 106035988
1-(4-cyclopentylbutyl)-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111608892
methyl 6-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]hexanoate
CID 111134975
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111339677
1-(3-cyclopentylpropyl)-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111932559
5-bromo-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]pentanamide
CID 106033629
1-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111933519

Frequently Asked Questions

What is the IUPAC name of methyl 7-[[N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]heptanoate?
The IUPAC name of methyl 7-[[N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]heptanoate (CID 111932078) is methyl 7-[[N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]heptanoate.
What is the SMILES notation for methyl 7-[[N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]heptanoate?
The canonical SMILES for methyl 7-[[N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]heptanoate is C/N=C(\NCCCCCCC(=O)OC)NCCc1csc(C)n1.
What is the InChIKey of methyl 7-[[N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]heptanoate?
The InChIKey is ZQYLJBVZFPWCRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O2S/c1-13-20-14(12-23-13)9-11-19-16(17-2)18-10-7-5-4-6-8-15(21)22-3/h12H,4-11H2,1-3H3,(H2,17,18,19).
What are the key properties of methyl 7-[[N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]heptanoate?
methyl 7-[[N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]heptanoate has a molecular weight of 340.49 g/mol, XLogP of 2.28, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[[N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]heptanoate is sourced from PubChem (CID 111932078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).