ethyl 1-[N-ethyl-N'-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]piperidine-3-carboxylate

C19H32N4O2S — CID 110993883

IUPACethyl 1-[N-ethyl-N'-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]piperidine-3-carboxylate
SMILESCCN/C(=N\CCc1csc(C(C)C)n1)N1CCCC(C(=O)OCC)C1
InChIInChI=1S/C19H32N4O2S/c1-5-20-19(21-10-9-16-13-26-17(22-16)14(3)4)23-11-7-8-15(12-23)18(24)25-6-2/h13-15H,5-12H2,1-4H3,(H,20,21)
InChIKeyFKKYRUJSRKLUSP-UHFFFAOYSA-N
MW380.56 g/mol
LogP3.05
Rot. Bonds7

About ethyl 1-[N-ethyl-N'-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]piperidine-3-carboxylate

ethyl 1-[N-ethyl-N'-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]piperidine-3-carboxylate (PubChem CID 110993883) has the molecular formula C19H32N4O2S and a molecular weight of 380.56 g/mol. Its IUPAC name is ethyl 1-[N-ethyl-N'-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[N-ethyl-N'-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]piperidine-3-carboxylate
PubChem CID110993883
Molecular FormulaC19H32N4O2S
Molecular Weight380.56 g/mol
Exact Mass380.22
IUPAC Nameethyl 1-[N-ethyl-N'-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]piperidine-3-carboxylate
SMILESCCN/C(=N\CCc1csc(C(C)C)n1)N1CCCC(C(=O)OCC)C1
InChIInChI=1S/C19H32N4O2S/c1-5-20-19(21-10-9-16-13-26-17(22-16)14(3)4)23-11-7-8-15(12-23)18(24)25-6-2/h13-15H,5-12H2,1-4H3,(H,20,21)
InChIKeyFKKYRUJSRKLUSP-UHFFFAOYSA-N
XLogP3.05
TPSA66.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.56
LogP ≤ 53.05
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

(3R)-N-ethyl-3-hydroxy-N'-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-1-carboximidamide
CID 111550794
(3R)-N-ethyl-3-hydroxy-N'-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111550793
ethyl 1-[N-ethyl-N'-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994908
ethyl 1-[N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate
CID 110994047
ethyl 1-[N-ethyl-N'-[3-oxo-3-(propan-2-ylamino)propyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994924
N-ethyl-3-morpholin-4-yl-N'-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111728742
ethyl 1-[N-ethyl-N'-(2-methylsulfanylethyl)carbamimidoyl]piperidine-3-carboxylate
CID 110994333
ethyl 1-[N'-[3-(dimethylamino)-3-oxopropyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate
CID 110994723
ethyl 1-[N-ethyl-N'-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]carbamimidoyl]piperidine-3-carboxylate
CID 110994641
ethyl 1-[N-ethyl-N'-[2-(ethylsulfonylamino)ethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993708
ethyl 1-[N-ethyl-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]carbamimidoyl]piperidine-3-carboxylate
CID 110993081
ethyl 1-[N'-(cyclopropylmethyl)-N-ethylcarbamimidoyl]piperidine-3-carboxylate
CID 110994935

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N-ethyl-N'-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[N-ethyl-N'-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]piperidine-3-carboxylate (CID 110993883) is ethyl 1-[N-ethyl-N'-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[N-ethyl-N'-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[N-ethyl-N'-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]piperidine-3-carboxylate is CCN/C(=N\CCc1csc(C(C)C)n1)N1CCCC(C(=O)OCC)C1.
What is the InChIKey of ethyl 1-[N-ethyl-N'-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]piperidine-3-carboxylate?
The InChIKey is FKKYRUJSRKLUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O2S/c1-5-20-19(21-10-9-16-13-26-17(22-16)14(3)4)23-11-7-8-15(12-23)18(24)25-6-2/h13-15H,5-12H2,1-4H3,(H,20,21).
What are the key properties of ethyl 1-[N-ethyl-N'-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]piperidine-3-carboxylate?
ethyl 1-[N-ethyl-N'-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]piperidine-3-carboxylate has a molecular weight of 380.56 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N-ethyl-N'-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]piperidine-3-carboxylate is sourced from PubChem (CID 110993883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).