ethyl 4-[[N'-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate

C20H35N5O2S — CID 111838267

IUPACethyl 4-[[N'-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCN/C(=N\CCc1nc(C(C)(C)C)cs1)NC1CCN(C(=O)OCC)CC1
InChIInChI=1S/C20H35N5O2S/c1-6-21-18(22-11-8-17-24-16(14-28-17)20(3,4)5)23-15-9-12-25(13-10-15)19(26)27-7-2/h14-15H,6-13H2,1-5H3,(H2,21,22,23)
InChIKeySOJKULRGDFCARB-UHFFFAOYSA-N
MW409.60 g/mol
LogP3.16
Rot. Bonds6

About ethyl 4-[[N'-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate

ethyl 4-[[N'-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111838267) has the molecular formula C20H35N5O2S and a molecular weight of 409.60 g/mol. Its IUPAC name is ethyl 4-[[N'-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N'-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111838267
Molecular FormulaC20H35N5O2S
Molecular Weight409.60 g/mol
Exact Mass409.25
IUPAC Nameethyl 4-[[N'-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCN/C(=N\CCc1nc(C(C)(C)C)cs1)NC1CCN(C(=O)OCC)CC1
InChIInChI=1S/C20H35N5O2S/c1-6-21-18(22-11-8-17-24-16(14-28-17)20(3,4)5)23-15-9-12-25(13-10-15)19(26)27-7-2/h14-15H,6-13H2,1-5H3,(H2,21,22,23)
InChIKeySOJKULRGDFCARB-UHFFFAOYSA-N
XLogP3.16
TPSA78.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.60
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-[[N'-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[[N-ethyl-N'-[4-(4-methyl-1,3-thiazol-2-yl)butyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329475
2-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111834452
1-cyclopropyl-3-ethyl-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111687799
ethyl 4-[[N'-[2-(tert-butylamino)ethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111765907
1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111774908
ethyl 4-[[N-ethyl-N'-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111329394
ethyl 4-[[N-ethyl-N'-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111329212
ethyl 4-[[N-ethyl-N'-(2-naphthalen-2-ylethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111329148
ethyl 4-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327535
ethyl 4-[[N'-(2-tert-butylsulfonylethyl)-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111830625
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111689772
ethyl 4-[[N'-(3-amino-2,2-dimethyl-3-oxopropyl)-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111328854

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N'-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate (CID 111838267) is ethyl 4-[[N'-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N'-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N'-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate is CCN/C(=N\CCc1nc(C(C)(C)C)cs1)NC1CCN(C(=O)OCC)CC1.
What is the InChIKey of ethyl 4-[[N'-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is SOJKULRGDFCARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5O2S/c1-6-21-18(22-11-8-17-24-16(14-28-17)20(3,4)5)23-15-9-12-25(13-10-15)19(26)27-7-2/h14-15H,6-13H2,1-5H3,(H2,21,22,23).
What are the key properties of ethyl 4-[[N'-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N'-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 409.60 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111838267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).