ethyl 4-[N-ethyl-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]carbamimidoyl]piperazine-1-carboxylate

C18H25N5O3S — CID 111163188

IUPACethyl 4-[N-ethyl-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCCN/C(=N\Cc1coc(-c2cccs2)n1)N1CCN(C(=O)OCC)CC1
InChIInChI=1S/C18H25N5O3S/c1-3-19-17(22-7-9-23(10-8-22)18(24)25-4-2)20-12-14-13-26-16(21-14)15-6-5-11-27-15/h5-6,11,13H,3-4,7-10,12H2,1-2H3,(H,19,20)
InChIKeyCJPMQFYJPASRIA-UHFFFAOYSA-N
MW391.50 g/mol
LogP2.64
Rot. Bonds5

About ethyl 4-[N-ethyl-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]carbamimidoyl]piperazine-1-carboxylate

ethyl 4-[N-ethyl-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]carbamimidoyl]piperazine-1-carboxylate (PubChem CID 111163188) has the molecular formula C18H25N5O3S and a molecular weight of 391.50 g/mol. Its IUPAC name is ethyl 4-[N-ethyl-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]carbamimidoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[N-ethyl-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]carbamimidoyl]piperazine-1-carboxylate
PubChem CID111163188
Molecular FormulaC18H25N5O3S
Molecular Weight391.50 g/mol
Exact Mass391.17
IUPAC Nameethyl 4-[N-ethyl-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCCN/C(=N\Cc1coc(-c2cccs2)n1)N1CCN(C(=O)OCC)CC1
InChIInChI=1S/C18H25N5O3S/c1-3-19-17(22-7-9-23(10-8-22)18(24)25-4-2)20-12-14-13-26-16(21-14)15-6-5-11-27-15/h5-6,11,13H,3-4,7-10,12H2,1-2H3,(H,19,20)
InChIKeyCJPMQFYJPASRIA-UHFFFAOYSA-N
XLogP2.64
TPSA83.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-ethyl-4-(3-methoxyphenyl)-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111291030
N,2-diethyl-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]thiomorpholine-4-carboximidamide
CID 109486174
N-ethyl-6,7-dimethoxy-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269711
N-ethyl-3-(4-methoxyphenyl)-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111731984
N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]pyrrolidine-1-carboximidamide
CID 111742791
ethyl 4-[N-ethyl-N'-[(6-methoxy-2-pyridinyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111162792
ethyl 4-[N-ethyl-N'-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)carbamimidoyl]piperazine-1-carboxylate
CID 111163529
ethyl 4-[N'-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate
CID 111164005
ethyl 4-[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111162592
ethyl 4-[N'-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate
CID 111164639
1-ethyl-3-(3-methylbutan-2-yl)-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine
CID 111000997
1-ethyl-3-(2-methoxyethyl)-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 110940051

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[N-ethyl-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]carbamimidoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[N-ethyl-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]carbamimidoyl]piperazine-1-carboxylate (CID 111163188) is ethyl 4-[N-ethyl-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]carbamimidoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[N-ethyl-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]carbamimidoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[N-ethyl-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]carbamimidoyl]piperazine-1-carboxylate is CCN/C(=N\Cc1coc(-c2cccs2)n1)N1CCN(C(=O)OCC)CC1.
What is the InChIKey of ethyl 4-[N-ethyl-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]carbamimidoyl]piperazine-1-carboxylate?
The InChIKey is CJPMQFYJPASRIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O3S/c1-3-19-17(22-7-9-23(10-8-22)18(24)25-4-2)20-12-14-13-26-16(21-14)15-6-5-11-27-15/h5-6,11,13H,3-4,7-10,12H2,1-2H3,(H,19,20).
What are the key properties of ethyl 4-[N-ethyl-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]carbamimidoyl]piperazine-1-carboxylate?
ethyl 4-[N-ethyl-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]carbamimidoyl]piperazine-1-carboxylate has a molecular weight of 391.50 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[N-ethyl-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]carbamimidoyl]piperazine-1-carboxylate is sourced from PubChem (CID 111163188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).