ethyl 4-[[N'-[3-(1,3-benzothiazol-2-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

C19H28IN5O2S — CID 111037819

IUPACethyl 4-[[N'-[3-(1,3-benzothiazol-2-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCC(N/C(N)=N/CCCc2nc3ccccc3s2)CC1.I
InChIInChI=1S/C19H27N5O2S.HI/c1-2-26-19(25)24-12-9-14(10-13-24)22-18(20)21-11-5-8-17-23-15-6-3-4-7-16(15)27-17;/h3-4,6-7,14H,2,5,8-13H2,1H3,(H3,20,21,22);1H
InChIKeyANUZBYMJLKWUFG-UHFFFAOYSA-N
MW517.44 g/mol
LogP3.37
Rot. Bonds6

About ethyl 4-[[N'-[3-(1,3-benzothiazol-2-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

ethyl 4-[[N'-[3-(1,3-benzothiazol-2-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (PubChem CID 111037819) has the molecular formula C19H28IN5O2S and a molecular weight of 517.44 g/mol. Its IUPAC name is ethyl 4-[[N'-[3-(1,3-benzothiazol-2-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[[N'-[3-(1,3-benzothiazol-2-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
PubChem CID111037819
Molecular FormulaC19H28IN5O2S
Molecular Weight517.44 g/mol
Exact Mass517.10
IUPAC Nameethyl 4-[[N'-[3-(1,3-benzothiazol-2-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCC(N/C(N)=N/CCCc2nc3ccccc3s2)CC1.I
InChIInChI=1S/C19H27N5O2S.HI/c1-2-26-19(25)24-12-9-14(10-13-24)22-18(20)21-11-5-8-17-23-15-6-3-4-7-16(15)27-17;/h3-4,6-7,14H,2,5,8-13H2,1H3,(H3,20,21,22);1H
InChIKeyANUZBYMJLKWUFG-UHFFFAOYSA-N
XLogP3.37
TPSA92.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.44
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-[[N'-[3-(1,3-benzothiazol-2-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide with MolForge

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Related Compounds

ethyl 4-[4-(1,3-benzothiazol-2-yl)butanoylamino]piperidine-1-carboxylate
CID 31843835
ethyl 4-[2-(1,3-benzothiazol-2-yl)ethylamino]piperidine-1-carboxylate
CID 57059005
ethyl 4-[[N'-[3-(2-phenylethoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111074326
ethyl 4-[[N'-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111035745
ethyl 4-[[N'-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111822029
ethyl 4-[[N'-(2-phenoxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111028449
ethyl 4-[[N'-[2-(4-methylphenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111814089
5-(1,3-benzothiazol-2-yl)-N-[1-(4-ethoxybenzoyl)piperidin-4-yl]pentanamide
CID 112804098
ethyl 4-[[N'-(4-ethoxy-4-oxobutyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111025635
ethyl 4-[[N'-[3-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111059073
ethyl 4-[[N'-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111046035
ethyl 4-[[N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111093752

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-[3-(1,3-benzothiazol-2-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of ethyl 4-[[N'-[3-(1,3-benzothiazol-2-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (CID 111037819) is ethyl 4-[[N'-[3-(1,3-benzothiazol-2-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 4-[[N'-[3-(1,3-benzothiazol-2-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for ethyl 4-[[N'-[3-(1,3-benzothiazol-2-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is CCOC(=O)N1CCC(N/C(N)=N/CCCc2nc3ccccc3s2)CC1.I.
What is the InChIKey of ethyl 4-[[N'-[3-(1,3-benzothiazol-2-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The InChIKey is ANUZBYMJLKWUFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O2S.HI/c1-2-26-19(25)24-12-9-14(10-13-24)22-18(20)21-11-5-8-17-23-15-6-3-4-7-16(15)27-17;/h3-4,6-7,14H,2,5,8-13H2,1H3,(H3,20,21,22);1H.
What are the key properties of ethyl 4-[[N'-[3-(1,3-benzothiazol-2-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
ethyl 4-[[N'-[3-(1,3-benzothiazol-2-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide has a molecular weight of 517.44 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-[3-(1,3-benzothiazol-2-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111037819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).