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

C19H33N5O2S — CID 111535030

IUPACtert-butyl 2-[[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate
SMILESCCc1cnc(CN/C(=N\C)NCC2CCCCN2C(=O)OC(C)(C)C)s1
InChIInChI=1S/C19H33N5O2S/c1-6-15-12-21-16(27-15)13-23-17(20-5)22-11-14-9-7-8-10-24(14)18(25)26-19(2,3)4/h12,14H,6-11,13H2,1-5H3,(H2,20,22,23)
InChIKeyMUYXLSRSUCLJMF-UHFFFAOYSA-N
MW395.57 g/mol
LogP3.16
Rot. Bonds5

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

tert-butyl 2-[[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate (PubChem CID 111535030) has the molecular formula C19H33N5O2S and a molecular weight of 395.57 g/mol. Its IUPAC name is tert-butyl 2-[[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate
PubChem CID111535030
Molecular FormulaC19H33N5O2S
Molecular Weight395.57 g/mol
Exact Mass395.24
IUPAC Nametert-butyl 2-[[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate
SMILESCCc1cnc(CN/C(=N\C)NCC2CCCCN2C(=O)OC(C)(C)C)s1
InChIInChI=1S/C19H33N5O2S/c1-6-15-12-21-16(27-15)13-23-17(20-5)22-11-14-9-7-8-10-24(14)18(25)26-19(2,3)4/h12,14H,6-11,13H2,1-5H3,(H2,20,22,23)
InChIKeyMUYXLSRSUCLJMF-UHFFFAOYSA-N
XLogP3.16
TPSA78.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.57
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 tert-butyl 2-[[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]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

tert-butyl 2-[[[N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111592662
tert-butyl 3-[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109467290
tert-butyl 2-[[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 109428492
tert-butyl 4-[2-[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]piperazine-1-carboxylate
CID 111535871
1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111513675
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine
CID 111535726
tert-butyl 2-[[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111605363
tert-butyl 2-[[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]methyl]piperidine-1-carboxylate
CID 110980603
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 2-[[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 110980602
tert-butyl 2-[[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 110943891
tert-butyl 2-[[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111354628

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate (CID 111535030) is tert-butyl 2-[[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate is CCc1cnc(CN/C(=N\C)NCC2CCCCN2C(=O)OC(C)(C)C)s1.
What is the InChIKey of tert-butyl 2-[[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is MUYXLSRSUCLJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5O2S/c1-6-15-12-21-16(27-15)13-23-17(20-5)22-11-14-9-7-8-10-24(14)18(25)26-19(2,3)4/h12,14H,6-11,13H2,1-5H3,(H2,20,22,23).
What are the key properties of tert-butyl 2-[[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate?
tert-butyl 2-[[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 395.57 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 111535030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).