4-[2-(azepan-1-yl)-2-oxoethyl]-N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide

C21H39N5O2S — CID 111520845

IUPAC4-[2-(azepan-1-yl)-2-oxoethyl]-N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCC1(SC)CCOCC1)N1CCN(CC(=O)N2CCCCCC2)CC1
InChIInChI=1S/C21H39N5O2S/c1-22-20(23-18-21(29-2)7-15-28-16-8-21)26-13-11-24(12-14-26)17-19(27)25-9-5-3-4-6-10-25/h3-18H2,1-2H3,(H,22,23)
InChIKeyXCPBKWGEMVTRPL-UHFFFAOYSA-N
MW425.64 g/mol
LogP1.49
Rot. Bonds5

About 4-[2-(azepan-1-yl)-2-oxoethyl]-N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide

4-[2-(azepan-1-yl)-2-oxoethyl]-N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide (PubChem CID 111520845) has the molecular formula C21H39N5O2S and a molecular weight of 425.64 g/mol. Its IUPAC name is 4-[2-(azepan-1-yl)-2-oxoethyl]-N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-[2-(azepan-1-yl)-2-oxoethyl]-N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide
PubChem CID111520845
Molecular FormulaC21H39N5O2S
Molecular Weight425.64 g/mol
Exact Mass425.28
IUPAC Name4-[2-(azepan-1-yl)-2-oxoethyl]-N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCC1(SC)CCOCC1)N1CCN(CC(=O)N2CCCCCC2)CC1
InChIInChI=1S/C21H39N5O2S/c1-22-20(23-18-21(29-2)7-15-28-16-8-21)26-13-11-24(12-14-26)17-19(27)25-9-5-3-4-6-10-25/h3-18H2,1-2H3,(H,22,23)
InChIKeyXCPBKWGEMVTRPL-UHFFFAOYSA-N
XLogP1.49
TPSA60.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.64
LogP ≤ 51.49
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'}

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Related Compounds

4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide
CID 111520649
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
N',3-dimethyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111510801
N-[(3-hydroxythiolan-3-yl)methyl]-N'-methyl-4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carboximidamide
CID 119161656
4-[2-(azepan-1-yl)-2-oxoethyl]-N-[(3-hydroxythiolan-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide
CID 119161652
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
2-[[C-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-propan-2-ylacetamide
CID 119134014
4-[(5-chlorothiophen-2-yl)methyl]-N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111516988
1-(azepan-1-yl)-3-[(4-methylsulfanyloxan-4-yl)methylamino]butan-1-one
CID 84596043
2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111520588

Frequently Asked Questions

What is the IUPAC name of 4-[2-(azepan-1-yl)-2-oxoethyl]-N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide?
The IUPAC name of 4-[2-(azepan-1-yl)-2-oxoethyl]-N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide (CID 111520845) is 4-[2-(azepan-1-yl)-2-oxoethyl]-N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-[2-(azepan-1-yl)-2-oxoethyl]-N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-[2-(azepan-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)N2CCCCCC2)CC1.
What is the InChIKey of 4-[2-(azepan-1-yl)-2-oxoethyl]-N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide?
The InChIKey is XCPBKWGEMVTRPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N5O2S/c1-22-20(23-18-21(29-2)7-15-28-16-8-21)26-13-11-24(12-14-26)17-19(27)25-9-5-3-4-6-10-25/h3-18H2,1-2H3,(H,22,23).
What are the key properties of 4-[2-(azepan-1-yl)-2-oxoethyl]-N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide?
4-[2-(azepan-1-yl)-2-oxoethyl]-N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide has a molecular weight of 425.64 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(azepan-1-yl)-2-oxoethyl]-N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111520845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).