tert-butyl 4-[2-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate

C19H33N5O2S — CID 111940735

IUPACtert-butyl 4-[2-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate
SMILESCCN/C(=N\Cc1ccsc1)NCCN1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H33N5O2S/c1-5-20-17(22-14-16-6-13-27-15-16)21-7-8-23-9-11-24(12-10-23)18(25)26-19(2,3)4/h6,13,15H,5,7-12,14H2,1-4H3,(H2,20,21,22)
InChIKeyVFGPOXQKJCOUPZ-UHFFFAOYSA-N
MW395.57 g/mol
LogP2.36
Rot. Bonds6

About tert-butyl 4-[2-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate (PubChem CID 111940735) has the molecular formula C19H33N5O2S and a molecular weight of 395.57 g/mol. Its IUPAC name is tert-butyl 4-[2-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate
PubChem CID111940735
Molecular FormulaC19H33N5O2S
Molecular Weight395.57 g/mol
Exact Mass395.24
IUPAC Nametert-butyl 4-[2-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate
SMILESCCN/C(=N\Cc1ccsc1)NCCN1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H33N5O2S/c1-5-20-17(22-14-16-6-13-27-15-16)21-7-8-23-9-11-24(12-10-23)18(25)26-19(2,3)4/h6,13,15H,5,7-12,14H2,1-4H3,(H2,20,21,22)
InChIKeyVFGPOXQKJCOUPZ-UHFFFAOYSA-N
XLogP2.36
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.57
LogP ≤ 52.36
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 tert-butyl 4-[2-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]ethyl]piperazine-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

tert-butyl 4-[[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111940350
1-[2-(azepan-1-yl)ethyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111940696
tert-butyl N-[3-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]propyl]carbamate
CID 111887439
tert-butyl 4-(4-thiophen-3-ylbutyl)piperazine-1-carboxylate
CID 112717934
tert-butyl 4-[2-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide
CID 109429892
tert-butyl 4-[2-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]ethyl]piperazine-1-carboxylate
CID 111672894
1-ethyl-3-[(1-propylpiperidin-4-yl)methyl]-2-(thiophen-3-ylmethyl)guanidine
CID 111940771
1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111940682
tert-butyl 4-[3-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]propyl]piperazine-1-carboxylate
CID 111525360
tert-butyl 4-[3-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]propyl]piperazine-1-carboxylate
CID 111707875
tert-butyl 4-[3-[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]propyl]piperazine-1-carboxylate
CID 111894839
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-benzyl-3-ethylguanidine;hydroiodide
CID 110952597

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate (CID 111940735) is tert-butyl 4-[2-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate is CCN/C(=N\Cc1ccsc1)NCCN1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[2-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate?
The InChIKey is VFGPOXQKJCOUPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5O2S/c1-5-20-17(22-14-16-6-13-27-15-16)21-7-8-23-9-11-24(12-10-23)18(25)26-19(2,3)4/h6,13,15H,5,7-12,14H2,1-4H3,(H2,20,21,22).
What are the key properties of tert-butyl 4-[2-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate has a molecular weight of 395.57 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 111940735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).