ethyl 4-[N-ethyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]piperazine-1-carboxylate

C15H25N5O2S — CID 111164613

IUPACethyl 4-[N-ethyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCCN/C(=N\Cc1scnc1C)N1CCN(C(=O)OCC)CC1
InChIInChI=1S/C15H25N5O2S/c1-4-16-14(17-10-13-12(3)18-11-23-13)19-6-8-20(9-7-19)15(21)22-5-2/h11H,4-10H2,1-3H3,(H,16,17)
InChIKeyQLAWRAWNIHUGEC-UHFFFAOYSA-N
MW339.47 g/mol
LogP1.69
Rot. Bonds4

About ethyl 4-[N-ethyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]piperazine-1-carboxylate

ethyl 4-[N-ethyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]piperazine-1-carboxylate (PubChem CID 111164613) has the molecular formula C15H25N5O2S and a molecular weight of 339.47 g/mol. Its IUPAC name is ethyl 4-[N-ethyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[N-ethyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]piperazine-1-carboxylate
PubChem CID111164613
Molecular FormulaC15H25N5O2S
Molecular Weight339.47 g/mol
Exact Mass339.17
IUPAC Nameethyl 4-[N-ethyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCCN/C(=N\Cc1scnc1C)N1CCN(C(=O)OCC)CC1
InChIInChI=1S/C15H25N5O2S/c1-4-16-14(17-10-13-12(3)18-11-23-13)19-6-8-20(9-7-19)15(21)22-5-2/h11H,4-10H2,1-3H3,(H,16,17)
InChIKeyQLAWRAWNIHUGEC-UHFFFAOYSA-N
XLogP1.69
TPSA70.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.47
LogP ≤ 51.69
H-Bond Donors ≤ 51
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 1-[N-ethyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111157624
ethyl 4-[[N-ethyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327423
N-ethyl-3,5-dimethyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]piperidine-1-carboximidamide
CID 111154543
4-(2,5-difluorophenyl)-N-ethyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 109450894
ethyl 4-[N'-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate
CID 111164005
N-ethyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide
CID 111218346
ethyl 4-[N-ethyl-N'-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111163039
ethyl 4-[N-ethyl-N'-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)carbamimidoyl]piperazine-1-carboxylate
CID 111163529
ethyl 4-[N-ethyl-N'-[[4-(methoxymethyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163903
ethyl 4-[N-ethyl-N'-[(2-methylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163216
ethyl 4-[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111162592
ethyl 4-[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate
CID 111163392

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[N-ethyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[N-ethyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]piperazine-1-carboxylate (CID 111164613) is ethyl 4-[N-ethyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[N-ethyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[N-ethyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]piperazine-1-carboxylate is CCN/C(=N\Cc1scnc1C)N1CCN(C(=O)OCC)CC1.
What is the InChIKey of ethyl 4-[N-ethyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]piperazine-1-carboxylate?
The InChIKey is QLAWRAWNIHUGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5O2S/c1-4-16-14(17-10-13-12(3)18-11-23-13)19-6-8-20(9-7-19)15(21)22-5-2/h11H,4-10H2,1-3H3,(H,16,17).
What are the key properties of ethyl 4-[N-ethyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]piperazine-1-carboxylate?
ethyl 4-[N-ethyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]piperazine-1-carboxylate has a molecular weight of 339.47 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[N-ethyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]piperazine-1-carboxylate is sourced from PubChem (CID 111164613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).