4-cyclopropyl-N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]-3-oxopiperazine-1-carboximidamide

C17H30N4O2S — CID 119157456

IUPAC4-cyclopropyl-N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]-3-oxopiperazine-1-carboximidamide
SMILESCCN/C(=N\CC1(SC)CCOCC1)N1CCN(C2CC2)C(=O)C1
InChIInChI=1S/C17H30N4O2S/c1-3-18-16(19-13-17(24-2)6-10-23-11-7-17)20-8-9-21(14-4-5-14)15(22)12-20/h14H,3-13H2,1-2H3,(H,18,19)
InChIKeyZGUMQVWLQQWEAF-UHFFFAOYSA-N
MW354.52 g/mol
LogP1.17
Rot. Bonds5

About 4-cyclopropyl-N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]-3-oxopiperazine-1-carboximidamide

4-cyclopropyl-N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]-3-oxopiperazine-1-carboximidamide (PubChem CID 119157456) has the molecular formula C17H30N4O2S and a molecular weight of 354.52 g/mol. Its IUPAC name is 4-cyclopropyl-N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]-3-oxopiperazine-1-carboximidamide.

Molecular Properties

Compound Name4-cyclopropyl-N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]-3-oxopiperazine-1-carboximidamide
PubChem CID119157456
Molecular FormulaC17H30N4O2S
Molecular Weight354.52 g/mol
Exact Mass354.21
IUPAC Name4-cyclopropyl-N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]-3-oxopiperazine-1-carboximidamide
SMILESCCN/C(=N\CC1(SC)CCOCC1)N1CCN(C2CC2)C(=O)C1
InChIInChI=1S/C17H30N4O2S/c1-3-18-16(19-13-17(24-2)6-10-23-11-7-17)20-8-9-21(14-4-5-14)15(22)12-20/h14H,3-13H2,1-2H3,(H,18,19)
InChIKeyZGUMQVWLQQWEAF-UHFFFAOYSA-N
XLogP1.17
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.52
LogP ≤ 51.17
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

4-cyclopropyl-N-ethyl-N'-[(1-methylcyclopropyl)methyl]-3-oxopiperazine-1-carboximidamide
CID 119162700
4-cyclopropyl-N-ethyl-N'-[(1-hydroxycyclohexyl)methyl]-3-oxopiperazine-1-carboximidamide
CID 119152889
2-[[(4-cyclopropyl-3-oxopiperazin-1-yl)-(ethylamino)methylidene]amino]-N-propan-2-ylacetamide
CID 119158926
N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109441819
4-cyclopropyl-N'-[[3-(dimethylamino)thiolan-3-yl]methyl]-N-ethyl-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 119157722
ethyl 4-[N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111511282
N'-[(1-acetylpiperidin-4-yl)methyl]-4-cyclopropyl-N-ethyl-3-oxopiperazine-1-carboximidamide
CID 119157402
N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 111493455
N-ethyl-4-(2-methylpropyl)-N'-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111516168
4-cyclopropyl-N-ethyl-N'-[(2-hydroxycyclopentyl)methyl]-3-oxopiperazine-1-carboximidamide
CID 119155547
4-cyclopropyl-N-ethyl-3-oxo-N'-(2-thiomorpholin-4-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 119154397
4-cyclopropyl-N-ethyl-3-oxo-N'-(2-pyridin-4-ylethyl)piperazine-1-carboximidamide
CID 119158924

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]-3-oxopiperazine-1-carboximidamide?
The IUPAC name of 4-cyclopropyl-N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]-3-oxopiperazine-1-carboximidamide (CID 119157456) is 4-cyclopropyl-N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]-3-oxopiperazine-1-carboximidamide.
What is the SMILES notation for 4-cyclopropyl-N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]-3-oxopiperazine-1-carboximidamide?
The canonical SMILES for 4-cyclopropyl-N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]-3-oxopiperazine-1-carboximidamide is CCN/C(=N\CC1(SC)CCOCC1)N1CCN(C2CC2)C(=O)C1.
What is the InChIKey of 4-cyclopropyl-N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]-3-oxopiperazine-1-carboximidamide?
The InChIKey is ZGUMQVWLQQWEAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O2S/c1-3-18-16(19-13-17(24-2)6-10-23-11-7-17)20-8-9-21(14-4-5-14)15(22)12-20/h14H,3-13H2,1-2H3,(H,18,19).
What are the key properties of 4-cyclopropyl-N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]-3-oxopiperazine-1-carboximidamide?
4-cyclopropyl-N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]-3-oxopiperazine-1-carboximidamide has a molecular weight of 354.52 g/mol, XLogP of 1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]-3-oxopiperazine-1-carboximidamide is sourced from PubChem (CID 119157456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).