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

C17H29IN4O2S — CID 111255216

IUPACmethyl 1-[N-ethyl-N'-[3-(4-methyl-1,3-thiazol-2-yl)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCN/C(=N\CCCc1nc(C)cs1)N1CCC(C(=O)OC)CC1.I
InChIInChI=1S/C17H28N4O2S.HI/c1-4-18-17(19-9-5-6-15-20-13(2)12-24-15)21-10-7-14(8-11-21)16(22)23-3;/h12,14H,4-11H2,1-3H3,(H,18,19);1H
InChIKeyTWNNAXDUBNWEHK-UHFFFAOYSA-N
MW480.42 g/mol
LogP2.85
Rot. Bonds6

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

methyl 1-[N-ethyl-N'-[3-(4-methyl-1,3-thiazol-2-yl)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide (PubChem CID 111255216) has the molecular formula C17H29IN4O2S and a molecular weight of 480.42 g/mol. Its IUPAC name is methyl 1-[N-ethyl-N'-[3-(4-methyl-1,3-thiazol-2-yl)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide.

Molecular Properties

Compound Namemethyl 1-[N-ethyl-N'-[3-(4-methyl-1,3-thiazol-2-yl)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
PubChem CID111255216
Molecular FormulaC17H29IN4O2S
Molecular Weight480.42 g/mol
Exact Mass480.11
IUPAC Namemethyl 1-[N-ethyl-N'-[3-(4-methyl-1,3-thiazol-2-yl)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCN/C(=N\CCCc1nc(C)cs1)N1CCC(C(=O)OC)CC1.I
InChIInChI=1S/C17H28N4O2S.HI/c1-4-18-17(19-9-5-6-15-20-13(2)12-24-15)21-10-7-14(8-11-21)16(22)23-3;/h12,14H,4-11H2,1-3H3,(H,18,19);1H
InChIKeyTWNNAXDUBNWEHK-UHFFFAOYSA-N
XLogP2.85
TPSA66.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.42
LogP ≤ 52.85
H-Bond Donors ≤ 51
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 methyl 1-[N-ethyl-N'-[3-(4-methyl-1,3-thiazol-2-yl)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide with MolForge

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Related Compounds

N-ethyl-4-methyl-N'-[4-(4-methyl-1,3-thiazol-2-yl)butyl]piperidine-1-carboximidamide
CID 111211651
N-ethyl-N'-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-4-phenoxypiperidine-1-carboximidamide
CID 109427277
N-ethyl-3,5-dimethyl-N'-[3-(4-methyl-1,3-thiazol-2-yl)propyl]piperidine-1-carboximidamide
CID 111153921
N-ethyl-3-(4-methoxyphenyl)-N'-[3-(4-methyl-1,3-thiazol-2-yl)propyl]pyrrolidine-1-carboximidamide
CID 111731999
3-benzyl-N-ethyl-N'-[3-(4-methyl-1,3-thiazol-2-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111725396
methyl 1-[N-ethyl-N'-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252170
methyl 1-(N'-butyl-N-ethylcarbamimidoyl)piperidine-4-carboxylate
CID 111251969
N-ethyl-4-(4-fluorophenyl)-N'-[3-(4-methyl-1,3-thiazol-2-yl)propyl]piperazine-1-carboximidamide;hydroiodide
CID 111165484
N-ethyl-N'-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111723572
ethyl 4-[[N-ethyl-N'-[4-(4-methyl-1,3-thiazol-2-yl)butyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329475
methyl 1-[N-ethyl-N'-(5-methoxypentyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254700
N-ethyl-N'-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111727255

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N-ethyl-N'-[3-(4-methyl-1,3-thiazol-2-yl)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The IUPAC name of methyl 1-[N-ethyl-N'-[3-(4-methyl-1,3-thiazol-2-yl)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide (CID 111255216) is methyl 1-[N-ethyl-N'-[3-(4-methyl-1,3-thiazol-2-yl)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide.
What is the SMILES notation for methyl 1-[N-ethyl-N'-[3-(4-methyl-1,3-thiazol-2-yl)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The canonical SMILES for methyl 1-[N-ethyl-N'-[3-(4-methyl-1,3-thiazol-2-yl)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide is CCN/C(=N\CCCc1nc(C)cs1)N1CCC(C(=O)OC)CC1.I.
What is the InChIKey of methyl 1-[N-ethyl-N'-[3-(4-methyl-1,3-thiazol-2-yl)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The InChIKey is TWNNAXDUBNWEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2S.HI/c1-4-18-17(19-9-5-6-15-20-13(2)12-24-15)21-10-7-14(8-11-21)16(22)23-3;/h12,14H,4-11H2,1-3H3,(H,18,19);1H.
What are the key properties of methyl 1-[N-ethyl-N'-[3-(4-methyl-1,3-thiazol-2-yl)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
methyl 1-[N-ethyl-N'-[3-(4-methyl-1,3-thiazol-2-yl)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide has a molecular weight of 480.42 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[N-ethyl-N'-[3-(4-methyl-1,3-thiazol-2-yl)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide is sourced from PubChem (CID 111255216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).