N-ethyl-N'-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide

C21H31FN4O2S — CID 111301353

IUPACN-ethyl-N'-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CCSCc1ccccc1F)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C21H31FN4O2S/c1-2-23-21(24-9-15-29-16-17-6-3-4-7-18(17)22)26-12-10-25(11-13-26)20(27)19-8-5-14-28-19/h3-4,6-7,19H,2,5,8-16H2,1H3,(H,23,24)
InChIKeyMAGHIQBZIVGNTE-UHFFFAOYSA-N
MW422.57 g/mol
LogP2.35
Rot. Bonds7

About N-ethyl-N'-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide

N-ethyl-N'-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide (PubChem CID 111301353) has the molecular formula C21H31FN4O2S and a molecular weight of 422.57 g/mol. Its IUPAC name is N-ethyl-N'-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
PubChem CID111301353
Molecular FormulaC21H31FN4O2S
Molecular Weight422.57 g/mol
Exact Mass422.22
IUPAC NameN-ethyl-N'-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CCSCc1ccccc1F)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C21H31FN4O2S/c1-2-23-21(24-9-15-29-16-17-6-3-4-7-18(17)22)26-12-10-25(11-13-26)20(27)19-8-5-14-28-19/h3-4,6-7,19H,2,5,8-16H2,1H3,(H,23,24)
InChIKeyMAGHIQBZIVGNTE-UHFFFAOYSA-N
XLogP2.35
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 52.35
H-Bond Donors ≤ 51
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

N-ethyl-N'-[2-(3-fluorophenyl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111301731
N-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111300743
N-[(2-fluorophenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111302794
N-ethyl-N'-[(2-methoxyphenyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111301252
2-chloro-N-[2-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]ethyl]benzamide
CID 111301625
N-ethyl-4-(oxolane-2-carbonyl)-N'-(2-pyridin-3-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111302930
N-ethyl-N'-(2-naphthalen-2-ylethyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111302007
N-ethyl-4-(oxolane-2-carbonyl)-N'-propylpiperazine-1-carboximidamide;hydroiodide
CID 111302220
N-ethyl-4-(oxolane-2-carbonyl)-N'-(3-phenoxypropyl)piperazine-1-carboximidamide;hydroiodide
CID 111300862
N-ethyl-N'-[3-(N-methylanilino)propyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111300477
N-ethyl-N'-[2-(3-methoxyphenyl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111301809
N-ethyl-N'-[2-(3-methyl-4-pyridinyl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 109402193

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide (CID 111301353) is N-ethyl-N'-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide is CCN/C(=N\CCSCc1ccccc1F)N1CCN(C(=O)C2CCCO2)CC1.
What is the InChIKey of N-ethyl-N'-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The InChIKey is MAGHIQBZIVGNTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FN4O2S/c1-2-23-21(24-9-15-29-16-17-6-3-4-7-18(17)22)26-12-10-25(11-13-26)20(27)19-8-5-14-28-19/h3-4,6-7,19H,2,5,8-16H2,1H3,(H,23,24).
What are the key properties of N-ethyl-N'-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
N-ethyl-N'-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide has a molecular weight of 422.57 g/mol, XLogP of 2.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide is sourced from PubChem (CID 111301353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).