4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide

C22H41N5O2S — CID 111520649

IUPAC4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCC1(SC)CCOCC1)N1CCN(CC(=O)N2CC(C)CC(C)C2)CC1
InChIInChI=1S/C22H41N5O2S/c1-18-13-19(2)15-27(14-18)20(28)16-25-7-9-26(10-8-25)21(23-3)24-17-22(30-4)5-11-29-12-6-22/h18-19H,5-17H2,1-4H3,(H,23,24)
InChIKeyANBOFSOANVLUSP-UHFFFAOYSA-N
MW439.67 g/mol
LogP1.60
Rot. Bonds5

About 4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide

4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide (PubChem CID 111520649) has the molecular formula C22H41N5O2S and a molecular weight of 439.67 g/mol. Its IUPAC name is 4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide
PubChem CID111520649
Molecular FormulaC22H41N5O2S
Molecular Weight439.67 g/mol
Exact Mass439.30
IUPAC Name4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCC1(SC)CCOCC1)N1CCN(CC(=O)N2CC(C)CC(C)C2)CC1
InChIInChI=1S/C22H41N5O2S/c1-18-13-19(2)15-27(14-18)20(28)16-25-7-9-26(10-8-25)21(23-3)24-17-22(30-4)5-11-29-12-6-22/h18-19H,5-17H2,1-4H3,(H,23,24)
InChIKeyANBOFSOANVLUSP-UHFFFAOYSA-N
XLogP1.60
TPSA60.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.67
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide 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

4-[2-(azepan-1-yl)-2-oxoethyl]-N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide
CID 111520845
4-acetyl-N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide
CID 119139339
N',3-dimethyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111510801
4-hydroxy-N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperidine-1-carboximidamide
CID 119139694
ethyl 1-[N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111511110
4-[(4-chlorophenyl)methyl]-N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111516096
N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide
CID 111512720
4-[(5-chlorothiophen-2-yl)methyl]-N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111516988
4-(3-methoxyphenyl)-N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111514485
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine
CID 111518865
N-[(5-cyano-2-fluorophenyl)methyl]-4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111498983
(3S,4S)-1-[(4-methylsulfanyloxan-4-yl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122003830

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide?
The IUPAC name of 4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide (CID 111520649) is 4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide is C/N=C(\NCC1(SC)CCOCC1)N1CCN(CC(=O)N2CC(C)CC(C)C2)CC1.
What is the InChIKey of 4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide?
The InChIKey is ANBOFSOANVLUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41N5O2S/c1-18-13-19(2)15-27(14-18)20(28)16-25-7-9-26(10-8-25)21(23-3)24-17-22(30-4)5-11-29-12-6-22/h18-19H,5-17H2,1-4H3,(H,23,24).
What are the key properties of 4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide?
4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide has a molecular weight of 439.67 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111520649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).