N-[(2-pyrrolidin-1-ylphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine

C23H28N4S — CID 137104740

IUPACN-[(2-pyrrolidin-1-ylphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
SMILESc1ccc(N2CCCC2)c(C/N=C2\Nc3ccccc3NC23CCSCC3)c1
InChIInChI=1S/C23H28N4S/c1-4-10-21(27-13-5-6-14-27)18(7-1)17-24-22-23(11-15-28-16-12-23)26-20-9-3-2-8-19(20)25-22/h1-4,7-10,26H,5-6,11-17H2,(H,24,25)
InChIKeyYTVKWYYKVFGIMV-UHFFFAOYSA-N
MW392.57 g/mol
LogP4.99
Rot. Bonds3

About N-[(2-pyrrolidin-1-ylphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine

N-[(2-pyrrolidin-1-ylphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine (PubChem CID 137104740) has the molecular formula C23H28N4S and a molecular weight of 392.57 g/mol. Its IUPAC name is N-[(2-pyrrolidin-1-ylphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine.

Molecular Properties

Compound NameN-[(2-pyrrolidin-1-ylphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
PubChem CID137104740
Molecular FormulaC23H28N4S
Molecular Weight392.57 g/mol
Exact Mass392.20
IUPAC NameN-[(2-pyrrolidin-1-ylphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
SMILESc1ccc(N2CCCC2)c(C/N=C2\Nc3ccccc3NC23CCSCC3)c1
InChIInChI=1S/C23H28N4S/c1-4-10-21(27-13-5-6-14-27)18(7-1)17-24-22-23(11-15-28-16-12-23)26-20-9-3-2-8-19(20)25-22/h1-4,7-10,26H,5-6,11-17H2,(H,24,25)
InChIKeyYTVKWYYKVFGIMV-UHFFFAOYSA-N
XLogP4.99
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.57
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[(4-pyrrolidin-1-ylphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
CID 137104744
N-[(2-propan-2-ylphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
CID 137138361
N-[(2,4-dichloro-5-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
CID 137104968
N-[(4-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
CID 137030790
N-[(2-methylphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine
CID 137104770
N-methyl-4-[(spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-ylideneamino)methyl]aniline
CID 137104942
N-[(2Z)-2-(1-pyrrolidin-1-ylethenyl)penta-2,4-dienyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
CID 145079217
N-[(3-bromo-4-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
CID 137104978
N-[(3-methylsulfonylphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
CID 137104969
N-methyl-2-[(spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-ylideneamino)methyl]benzamide
CID 137248268
methyl 2-[(spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-ylideneamino)methyl]benzoate
CID 137248270
spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-one
CID 84697857

Frequently Asked Questions

What is the IUPAC name of N-[(2-pyrrolidin-1-ylphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine?
The IUPAC name of N-[(2-pyrrolidin-1-ylphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine (CID 137104740) is N-[(2-pyrrolidin-1-ylphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine.
What is the SMILES notation for N-[(2-pyrrolidin-1-ylphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine?
The canonical SMILES for N-[(2-pyrrolidin-1-ylphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine is c1ccc(N2CCCC2)c(C/N=C2\Nc3ccccc3NC23CCSCC3)c1.
What is the InChIKey of N-[(2-pyrrolidin-1-ylphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine?
The InChIKey is YTVKWYYKVFGIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4S/c1-4-10-21(27-13-5-6-14-27)18(7-1)17-24-22-23(11-15-28-16-12-23)26-20-9-3-2-8-19(20)25-22/h1-4,7-10,26H,5-6,11-17H2,(H,24,25).
What are the key properties of N-[(2-pyrrolidin-1-ylphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine?
N-[(2-pyrrolidin-1-ylphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine has a molecular weight of 392.57 g/mol, XLogP of 4.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-pyrrolidin-1-ylphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine is sourced from PubChem (CID 137104740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).