ethyl 4-[N-ethyl-N'-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)carbamimidoyl]piperazine-1-carboxylate

C16H24N6O2S — CID 111163529

IUPACethyl 4-[N-ethyl-N'-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)carbamimidoyl]piperazine-1-carboxylate
SMILESCCN/C(=N\Cc1cn2ccsc2n1)N1CCN(C(=O)OCC)CC1
InChIInChI=1S/C16H24N6O2S/c1-3-17-14(18-11-13-12-22-9-10-25-15(22)19-13)20-5-7-21(8-6-20)16(23)24-4-2/h9-10,12H,3-8,11H2,1-2H3,(H,17,18)
InChIKeyBIRKTKSRJGDJEI-UHFFFAOYSA-N
MW364.48 g/mol
LogP1.64
Rot. Bonds4

About ethyl 4-[N-ethyl-N'-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)carbamimidoyl]piperazine-1-carboxylate

ethyl 4-[N-ethyl-N'-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)carbamimidoyl]piperazine-1-carboxylate (PubChem CID 111163529) has the molecular formula C16H24N6O2S and a molecular weight of 364.48 g/mol. Its IUPAC name is ethyl 4-[N-ethyl-N'-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)carbamimidoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[N-ethyl-N'-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)carbamimidoyl]piperazine-1-carboxylate
PubChem CID111163529
Molecular FormulaC16H24N6O2S
Molecular Weight364.48 g/mol
Exact Mass364.17
IUPAC Nameethyl 4-[N-ethyl-N'-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)carbamimidoyl]piperazine-1-carboxylate
SMILESCCN/C(=N\Cc1cn2ccsc2n1)N1CCN(C(=O)OCC)CC1
InChIInChI=1S/C16H24N6O2S/c1-3-17-14(18-11-13-12-22-9-10-25-15(22)19-13)20-5-7-21(8-6-20)16(23)24-4-2/h9-10,12H,3-8,11H2,1-2H3,(H,17,18)
InChIKeyBIRKTKSRJGDJEI-UHFFFAOYSA-N
XLogP1.64
TPSA74.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 51.64
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

4-acetyl-N-ethyl-N'-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)piperazine-1-carboximidamide
CID 110963229
N-ethyl-4-(furan-2-carbonyl)-N'-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)piperazine-1-carboximidamide
CID 111167351
N-ethyl-N'-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109379139
N-ethyl-4-(4-fluorophenyl)-N'-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 111165364
N-ethyl-4-(2-fluorophenyl)-N'-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)piperazine-1-carboximidamide
CID 111148651
N-ethyl-N'-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110947068
tert-butyl N-[1-[N-ethyl-N'-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730497
N,2-diethyl-N'-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)thiomorpholine-4-carboximidamide;hydroiodide
CID 109486609
N-ethyl-N'-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide
CID 111263382
N-ethyl-N'-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111728040
ethyl 4-[N-ethyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111164613
ethyl 4-[N-ethyl-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163188

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[N-ethyl-N'-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)carbamimidoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[N-ethyl-N'-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)carbamimidoyl]piperazine-1-carboxylate (CID 111163529) is ethyl 4-[N-ethyl-N'-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)carbamimidoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[N-ethyl-N'-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)carbamimidoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[N-ethyl-N'-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)carbamimidoyl]piperazine-1-carboxylate is CCN/C(=N\Cc1cn2ccsc2n1)N1CCN(C(=O)OCC)CC1.
What is the InChIKey of ethyl 4-[N-ethyl-N'-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)carbamimidoyl]piperazine-1-carboxylate?
The InChIKey is BIRKTKSRJGDJEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6O2S/c1-3-17-14(18-11-13-12-22-9-10-25-15(22)19-13)20-5-7-21(8-6-20)16(23)24-4-2/h9-10,12H,3-8,11H2,1-2H3,(H,17,18).
What are the key properties of ethyl 4-[N-ethyl-N'-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)carbamimidoyl]piperazine-1-carboxylate?
ethyl 4-[N-ethyl-N'-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)carbamimidoyl]piperazine-1-carboxylate has a molecular weight of 364.48 g/mol, XLogP of 1.64, 4 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'-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)carbamimidoyl]piperazine-1-carboxylate is sourced from PubChem (CID 111163529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).