tert-butyl 4-[2-[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]piperazine-1-carboxylate

C19H34N6O2S — CID 111535871

IUPACtert-butyl 4-[2-[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]piperazine-1-carboxylate
SMILESCCc1cnc(CN/C(=N\C)NCCN2CCN(C(=O)OC(C)(C)C)CC2)s1
InChIInChI=1S/C19H34N6O2S/c1-6-15-13-22-16(28-15)14-23-17(20-5)21-7-8-24-9-11-25(12-10-24)18(26)27-19(2,3)4/h13H,6-12,14H2,1-5H3,(H2,20,21,23)
InChIKeyWKYGTEPYALGKDG-UHFFFAOYSA-N
MW410.59 g/mol
LogP1.92
Rot. Bonds6

About tert-butyl 4-[2-[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]piperazine-1-carboxylate (PubChem CID 111535871) has the molecular formula C19H34N6O2S and a molecular weight of 410.59 g/mol. Its IUPAC name is tert-butyl 4-[2-[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]piperazine-1-carboxylate
PubChem CID111535871
Molecular FormulaC19H34N6O2S
Molecular Weight410.59 g/mol
Exact Mass410.25
IUPAC Nametert-butyl 4-[2-[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]piperazine-1-carboxylate
SMILESCCc1cnc(CN/C(=N\C)NCCN2CCN(C(=O)OC(C)(C)C)CC2)s1
InChIInChI=1S/C19H34N6O2S/c1-6-15-13-22-16(28-15)14-23-17(20-5)21-7-8-24-9-11-25(12-10-24)18(26)27-19(2,3)4/h13H,6-12,14H2,1-5H3,(H2,20,21,23)
InChIKeyWKYGTEPYALGKDG-UHFFFAOYSA-N
XLogP1.92
TPSA82.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.59
LogP ≤ 51.92
H-Bond Donors ≤ 52
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

1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine
CID 111534222
tert-butyl 3-[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109467290
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 111533926
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 111534248
tert-butyl 2-[[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111535030
tert-butyl N-cyclopropyl-N-[2-[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111535087
tert-butyl 4-[2-[(N-butyl-N'-methylcarbamimidoyl)amino]ethyl]piperazine-1-carboxylate;hydroiodide
CID 111152269
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methylguanidine
CID 111533879
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine
CID 111534886
tert-butyl 4-[2-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]piperazine-1-carboxylate
CID 110942424
tert-butyl 4-[2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide
CID 111224386
tert-butyl 4-[2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide
CID 111136336

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]piperazine-1-carboxylate (CID 111535871) is tert-butyl 4-[2-[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]piperazine-1-carboxylate is CCc1cnc(CN/C(=N\C)NCCN2CCN(C(=O)OC(C)(C)C)CC2)s1.
What is the InChIKey of tert-butyl 4-[2-[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]piperazine-1-carboxylate?
The InChIKey is WKYGTEPYALGKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N6O2S/c1-6-15-13-22-16(28-15)14-23-17(20-5)21-7-8-24-9-11-25(12-10-24)18(26)27-19(2,3)4/h13H,6-12,14H2,1-5H3,(H2,20,21,23).
What are the key properties of tert-butyl 4-[2-[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]piperazine-1-carboxylate has a molecular weight of 410.59 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 111535871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).