1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine

C16H33N5O2S — CID 111371245

IUPAC1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
SMILESC/N=C(/NCCCN1CCCCC1C)NCCN1CCCS1(=O)=O
InChIInChI=1S/C16H33N5O2S/c1-15-7-3-4-10-20(15)11-5-8-18-16(17-2)19-9-13-21-12-6-14-24(21,22)23/h15H,3-14H2,1-2H3,(H2,17,18,19)
InChIKeyOSLCRNHEWKOPNO-UHFFFAOYSA-N
MW359.54 g/mol
LogP0.45
Rot. Bonds7

About 1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine

1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine (PubChem CID 111371245) has the molecular formula C16H33N5O2S and a molecular weight of 359.54 g/mol. Its IUPAC name is 1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
PubChem CID111371245
Molecular FormulaC16H33N5O2S
Molecular Weight359.54 g/mol
Exact Mass359.24
IUPAC Name1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
SMILESC/N=C(/NCCCN1CCCCC1C)NCCN1CCCS1(=O)=O
InChIInChI=1S/C16H33N5O2S/c1-15-7-3-4-10-20(15)11-5-8-18-16(17-2)19-9-13-21-12-6-14-24(21,22)23/h15H,3-14H2,1-2H3,(H2,17,18,19)
InChIKeyOSLCRNHEWKOPNO-UHFFFAOYSA-N
XLogP0.45
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.54
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111370522
1-(4-cyclopentylbutyl)-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111608761
2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111370100
2-methyl-N-[2-[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]propanamide
CID 111371125
1-[3-(methanesulfonamido)propyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111371547
2-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111370807
1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methyl-3-propylguanidine
CID 111226410
2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-(3-methylsulfanylpropyl)guanidine
CID 111786167
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111371523
1-(5-methoxypentyl)-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111370196
2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-(2-morpholin-4-ylethyl)guanidine
CID 111032974
tert-butyl N-[3-[[N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111887529

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine?
The IUPAC name of 1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine (CID 111371245) is 1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine.
What is the SMILES notation for 1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine?
The canonical SMILES for 1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine is C/N=C(/NCCCN1CCCCC1C)NCCN1CCCS1(=O)=O.
What is the InChIKey of 1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine?
The InChIKey is OSLCRNHEWKOPNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N5O2S/c1-15-7-3-4-10-20(15)11-5-8-18-16(17-2)19-9-13-21-12-6-14-24(21,22)23/h15H,3-14H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine?
1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine has a molecular weight of 359.54 g/mol, XLogP of 0.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine is sourced from PubChem (CID 111371245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).