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

C19H32N6O2S — CID 111830639

IUPACethyl 4-[[N'-methyl-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(=N/C)NCCc2csc(N3CCCC3)n2)CC1
InChIInChI=1S/C19H32N6O2S/c1-3-27-19(26)25-12-7-15(8-13-25)22-17(20-2)21-9-6-16-14-28-18(23-16)24-10-4-5-11-24/h14-15H,3-13H2,1-2H3,(H2,20,21,22)
InChIKeyLQUBKSNRRIPVDU-UHFFFAOYSA-N
MW408.57 g/mol
LogP2.07
Rot. Bonds6

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

ethyl 4-[[N'-methyl-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111830639) has the molecular formula C19H32N6O2S and a molecular weight of 408.57 g/mol. Its IUPAC name is ethyl 4-[[N'-methyl-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N'-methyl-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111830639
Molecular FormulaC19H32N6O2S
Molecular Weight408.57 g/mol
Exact Mass408.23
IUPAC Nameethyl 4-[[N'-methyl-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(=N/C)NCCc2csc(N3CCCC3)n2)CC1
InChIInChI=1S/C19H32N6O2S/c1-3-27-19(26)25-12-7-15(8-13-25)22-17(20-2)21-9-6-16-14-28-18(23-16)24-10-4-5-11-24/h14-15H,3-13H2,1-2H3,(H2,20,21,22)
InChIKeyLQUBKSNRRIPVDU-UHFFFAOYSA-N
XLogP2.07
TPSA82.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.57
LogP ≤ 52.07
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'}

Analyze ethyl 4-[[N'-methyl-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]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'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111327294
1-(2-methoxyethyl)-2-methyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111825953
ethyl 4-[[N-[2-(5-bromothiophen-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111328844
ethyl 4-[[N'-methyl-N-[2-(2,4,6-trimethylphenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327687
ethyl 4-[[N-[2-(3,5-dichlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328991
ethyl 4-[[N'-methyl-N-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111765861
ethyl 4-[[N'-methyl-N-[2-(2-methylpropanoylamino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111328360
1-cyclopentyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methylguanidine
CID 110990983
ethyl 4-[(N-butyl-N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate
CID 111328242
ethyl 4-[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111329742
ethyl 4-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329159
ethyl 4-[[N'-methyl-N-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111327682

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-methyl-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N'-methyl-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate (CID 111830639) is ethyl 4-[[N'-methyl-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N'-methyl-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N'-methyl-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N/C(=N/C)NCCc2csc(N3CCCC3)n2)CC1.
What is the InChIKey of ethyl 4-[[N'-methyl-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is LQUBKSNRRIPVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N6O2S/c1-3-27-19(26)25-12-7-15(8-13-25)22-17(20-2)21-9-6-16-14-28-18(23-16)24-10-4-5-11-24/h14-15H,3-13H2,1-2H3,(H2,20,21,22).
What are the key properties of ethyl 4-[[N'-methyl-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N'-methyl-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 408.57 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-methyl-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111830639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).