4-cyclopropyl-N-[(5-fluoro-2-methylsulfanylphenyl)methyl]-N'-methyl-3-oxopiperazine-1-carboximidamide

C17H23FN4OS — CID 119157230

IUPAC4-cyclopropyl-N-[(5-fluoro-2-methylsulfanylphenyl)methyl]-N'-methyl-3-oxopiperazine-1-carboximidamide
SMILESC/N=C(\NCc1cc(F)ccc1SC)N1CCN(C2CC2)C(=O)C1
InChIInChI=1S/C17H23FN4OS/c1-19-17(20-10-12-9-13(18)3-6-15(12)24-2)21-7-8-22(14-4-5-14)16(23)11-21/h3,6,9,14H,4-5,7-8,10-11H2,1-2H3,(H,19,20)
InChIKeyYLYBEIUGIWMEKM-UHFFFAOYSA-N
MW350.46 g/mol
LogP1.93
Rot. Bonds4

About 4-cyclopropyl-N-[(5-fluoro-2-methylsulfanylphenyl)methyl]-N'-methyl-3-oxopiperazine-1-carboximidamide

4-cyclopropyl-N-[(5-fluoro-2-methylsulfanylphenyl)methyl]-N'-methyl-3-oxopiperazine-1-carboximidamide (PubChem CID 119157230) has the molecular formula C17H23FN4OS and a molecular weight of 350.46 g/mol. Its IUPAC name is 4-cyclopropyl-N-[(5-fluoro-2-methylsulfanylphenyl)methyl]-N'-methyl-3-oxopiperazine-1-carboximidamide.

Molecular Properties

Compound Name4-cyclopropyl-N-[(5-fluoro-2-methylsulfanylphenyl)methyl]-N'-methyl-3-oxopiperazine-1-carboximidamide
PubChem CID119157230
Molecular FormulaC17H23FN4OS
Molecular Weight350.46 g/mol
Exact Mass350.16
IUPAC Name4-cyclopropyl-N-[(5-fluoro-2-methylsulfanylphenyl)methyl]-N'-methyl-3-oxopiperazine-1-carboximidamide
SMILESC/N=C(\NCc1cc(F)ccc1SC)N1CCN(C2CC2)C(=O)C1
InChIInChI=1S/C17H23FN4OS/c1-19-17(20-10-12-9-13(18)3-6-15(12)24-2)21-7-8-22(14-4-5-14)16(23)11-21/h3,6,9,14H,4-5,7-8,10-11H2,1-2H3,(H,19,20)
InChIKeyYLYBEIUGIWMEKM-UHFFFAOYSA-N
XLogP1.93
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[2-(3-fluorophenyl)-2-hydroxyethyl]-N'-methyl-3-oxopiperazine-1-carboximidamide
CID 119152873
N-[(5-fluoro-2-methylsulfanylphenyl)methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 119157111
N-[(5-fluoro-2-methylsulfanylphenyl)methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 119157007
4-cyclopropyl-N'-methyl-N-[(1-methylpyrrol-2-yl)methyl]-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 119155428
N-[(5-fluoro-2-methylsulfanylphenyl)methyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 119156818
4-cyclopropyl-N-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-N'-methyl-3-oxopiperazine-1-carboximidamide
CID 119160848
4-cyclopropyl-N-[2-hydroxy-2-(2-methoxyphenyl)ethyl]-N'-methyl-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 119152916
N-[2-(4-chlorophenyl)-2-hydroxyethyl]-4-cyclopropyl-N'-methyl-3-oxopiperazine-1-carboximidamide
CID 119152887
1-(1-cyclopropylpyrrolidin-3-yl)-3-[(5-fluoro-2-methylsulfanylphenyl)methyl]-2-methylguanidine
CID 119157022
4-cyclopropyl-N'-methyl-N-[(1-methylcyclopropyl)methyl]-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 119162701
4-cyclopropyl-N'-methyl-3-oxo-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 119159998
4-cyclopropyl-N-(3,4-dihydro-2H-chromen-4-ylmethyl)-N'-methyl-3-oxopiperazine-1-carboximidamide
CID 119156477

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-N-[(5-fluoro-2-methylsulfanylphenyl)methyl]-N'-methyl-3-oxopiperazine-1-carboximidamide?
The IUPAC name of 4-cyclopropyl-N-[(5-fluoro-2-methylsulfanylphenyl)methyl]-N'-methyl-3-oxopiperazine-1-carboximidamide (CID 119157230) is 4-cyclopropyl-N-[(5-fluoro-2-methylsulfanylphenyl)methyl]-N'-methyl-3-oxopiperazine-1-carboximidamide.
What is the SMILES notation for 4-cyclopropyl-N-[(5-fluoro-2-methylsulfanylphenyl)methyl]-N'-methyl-3-oxopiperazine-1-carboximidamide?
The canonical SMILES for 4-cyclopropyl-N-[(5-fluoro-2-methylsulfanylphenyl)methyl]-N'-methyl-3-oxopiperazine-1-carboximidamide is C/N=C(\NCc1cc(F)ccc1SC)N1CCN(C2CC2)C(=O)C1.
What is the InChIKey of 4-cyclopropyl-N-[(5-fluoro-2-methylsulfanylphenyl)methyl]-N'-methyl-3-oxopiperazine-1-carboximidamide?
The InChIKey is YLYBEIUGIWMEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN4OS/c1-19-17(20-10-12-9-13(18)3-6-15(12)24-2)21-7-8-22(14-4-5-14)16(23)11-21/h3,6,9,14H,4-5,7-8,10-11H2,1-2H3,(H,19,20).
What are the key properties of 4-cyclopropyl-N-[(5-fluoro-2-methylsulfanylphenyl)methyl]-N'-methyl-3-oxopiperazine-1-carboximidamide?
4-cyclopropyl-N-[(5-fluoro-2-methylsulfanylphenyl)methyl]-N'-methyl-3-oxopiperazine-1-carboximidamide has a molecular weight of 350.46 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-N-[(5-fluoro-2-methylsulfanylphenyl)methyl]-N'-methyl-3-oxopiperazine-1-carboximidamide is sourced from PubChem (CID 119157230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).