N-ethyl-N'-[(5-methylthiophen-2-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide

C18H28N4O2S — CID 111302633

IUPACN-ethyl-N'-[(5-methylthiophen-2-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccc(C)s1)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C18H28N4O2S/c1-3-19-18(20-13-15-7-6-14(2)25-15)22-10-8-21(9-11-22)17(23)16-5-4-12-24-16/h6-7,16H,3-5,8-13H2,1-2H3,(H,19,20)
InChIKeyCHKDRBLPZTZYRQ-UHFFFAOYSA-N
MW364.52 g/mol
LogP1.85
Rot. Bonds4

About N-ethyl-N'-[(5-methylthiophen-2-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide

N-ethyl-N'-[(5-methylthiophen-2-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide (PubChem CID 111302633) has the molecular formula C18H28N4O2S and a molecular weight of 364.52 g/mol. Its IUPAC name is N-ethyl-N'-[(5-methylthiophen-2-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[(5-methylthiophen-2-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
PubChem CID111302633
Molecular FormulaC18H28N4O2S
Molecular Weight364.52 g/mol
Exact Mass364.19
IUPAC NameN-ethyl-N'-[(5-methylthiophen-2-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccc(C)s1)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C18H28N4O2S/c1-3-19-18(20-13-15-7-6-14(2)25-15)22-10-8-21(9-11-22)17(23)16-5-4-12-24-16/h6-7,16H,3-5,8-13H2,1-2H3,(H,19,20)
InChIKeyCHKDRBLPZTZYRQ-UHFFFAOYSA-N
XLogP1.85
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.52
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-ethyl-4-(oxolane-2-carbonyl)-N'-(thiophen-3-ylmethyl)piperazine-1-carboximidamide
CID 111300697
N-ethyl-4-(oxolane-2-carbonyl)-N'-(thiophen-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 111300696
N'-[(4-bromothiophen-2-yl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111301714
N'-[(2,4-dimethylphenyl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111300277
N'-[[4-[(dimethylamino)methyl]phenyl]methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111301691
N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111301280
N'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111300705
N'-[(3-chlorophenyl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111300851
N'-(1,3-benzodioxol-4-ylmethyl)-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 119131964
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300772
N-ethyl-N'-[(1-methylpyrazol-4-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111302407
N-ethyl-4-(oxolane-2-carbonyl)-N'-propylpiperazine-1-carboximidamide;hydroiodide
CID 111302220

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[(5-methylthiophen-2-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[(5-methylthiophen-2-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide (CID 111302633) is N-ethyl-N'-[(5-methylthiophen-2-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[(5-methylthiophen-2-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[(5-methylthiophen-2-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide is CCN/C(=N\Cc1ccc(C)s1)N1CCN(C(=O)C2CCCO2)CC1.
What is the InChIKey of N-ethyl-N'-[(5-methylthiophen-2-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The InChIKey is CHKDRBLPZTZYRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2S/c1-3-19-18(20-13-15-7-6-14(2)25-15)22-10-8-21(9-11-22)17(23)16-5-4-12-24-16/h6-7,16H,3-5,8-13H2,1-2H3,(H,19,20).
What are the key properties of N-ethyl-N'-[(5-methylthiophen-2-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
N-ethyl-N'-[(5-methylthiophen-2-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide has a molecular weight of 364.52 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[(5-methylthiophen-2-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide is sourced from PubChem (CID 111302633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).