N-ethyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N'-(2-phenylsulfanylpropyl)piperazine-1-carboximidamide

C21H31N5OS — CID 111496222

IUPACN-ethyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N'-(2-phenylsulfanylpropyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CC(C)Sc1ccccc1)N1CCN(Cc2cc(C)on2)CC1
InChIInChI=1S/C21H31N5OS/c1-4-22-21(23-15-18(3)28-20-8-6-5-7-9-20)26-12-10-25(11-13-26)16-19-14-17(2)27-24-19/h5-9,14,18H,4,10-13,15-16H2,1-3H3,(H,22,23)
InChIKeyBCTBHPNMUMNHEQ-UHFFFAOYSA-N
MW401.58 g/mol
LogP3.25
Rot. Bonds7

About N-ethyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N'-(2-phenylsulfanylpropyl)piperazine-1-carboximidamide

N-ethyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N'-(2-phenylsulfanylpropyl)piperazine-1-carboximidamide (PubChem CID 111496222) has the molecular formula C21H31N5OS and a molecular weight of 401.58 g/mol. Its IUPAC name is N-ethyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N'-(2-phenylsulfanylpropyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N'-(2-phenylsulfanylpropyl)piperazine-1-carboximidamide
PubChem CID111496222
Molecular FormulaC21H31N5OS
Molecular Weight401.58 g/mol
Exact Mass401.22
IUPAC NameN-ethyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N'-(2-phenylsulfanylpropyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CC(C)Sc1ccccc1)N1CCN(Cc2cc(C)on2)CC1
InChIInChI=1S/C21H31N5OS/c1-4-22-21(23-15-18(3)28-20-8-6-5-7-9-20)26-12-10-25(11-13-26)16-19-14-17(2)27-24-19/h5-9,14,18H,4,10-13,15-16H2,1-3H3,(H,22,23)
InChIKeyBCTBHPNMUMNHEQ-UHFFFAOYSA-N
XLogP3.25
TPSA56.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.58
LogP ≤ 53.25
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

N'-[2-(2-chlorophenyl)-2-hydroxyethyl]-N-ethyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboximidamide
CID 111982199
N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111503552
N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboximidamide
CID 111378606
N-ethyl-N'-(2-phenylsulfanylpropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111496108
N-[2-[[ethylamino-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]methylidene]amino]ethyl]-2-hydroxybenzamide;hydroiodide
CID 111378439
N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111378427
N-ethyl-N'-[(4-hydroxyoxan-4-yl)methyl]-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboximidamide
CID 111378558
N-ethyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N'-[(3-nitrophenyl)methyl]piperazine-1-carboximidamide
CID 111378582
N-ethyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N'-[(3-methyloxolan-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 119160379
N-ethyl-N'-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboximidamide
CID 111518397
N'-[2-(furan-2-yl)ethyl]-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-(2-phenylethyl)piperazine-1-carboximidamide
CID 110053750
N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-(2-phenylsulfanylpropyl)piperazine-1-carboximidamide
CID 109434107

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N'-(2-phenylsulfanylpropyl)piperazine-1-carboximidamide?
The IUPAC name of N-ethyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N'-(2-phenylsulfanylpropyl)piperazine-1-carboximidamide (CID 111496222) is N-ethyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N'-(2-phenylsulfanylpropyl)piperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N'-(2-phenylsulfanylpropyl)piperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N'-(2-phenylsulfanylpropyl)piperazine-1-carboximidamide is CCN/C(=N\CC(C)Sc1ccccc1)N1CCN(Cc2cc(C)on2)CC1.
What is the InChIKey of N-ethyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N'-(2-phenylsulfanylpropyl)piperazine-1-carboximidamide?
The InChIKey is BCTBHPNMUMNHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5OS/c1-4-22-21(23-15-18(3)28-20-8-6-5-7-9-20)26-12-10-25(11-13-26)16-19-14-17(2)27-24-19/h5-9,14,18H,4,10-13,15-16H2,1-3H3,(H,22,23).
What are the key properties of N-ethyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N'-(2-phenylsulfanylpropyl)piperazine-1-carboximidamide?
N-ethyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N'-(2-phenylsulfanylpropyl)piperazine-1-carboximidamide has a molecular weight of 401.58 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N'-(2-phenylsulfanylpropyl)piperazine-1-carboximidamide is sourced from PubChem (CID 111496222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).