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

C23H28N4S — CID 137104744

IUPACN-[(4-pyrrolidin-1-ylphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
SMILESc1ccc2c(c1)N/C(=N\Cc1ccc(N3CCCC3)cc1)C1(CCSCC1)N2
InChIInChI=1S/C23H28N4S/c1-2-6-21-20(5-1)25-22(23(26-21)11-15-28-16-12-23)24-17-18-7-9-19(10-8-18)27-13-3-4-14-27/h1-2,5-10,26H,3-4,11-17H2,(H,24,25)
InChIKeyGVRZRRXIFLETMG-UHFFFAOYSA-N
MW392.57 g/mol
LogP4.99
Rot. Bonds3

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

N-[(4-pyrrolidin-1-ylphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine (PubChem CID 137104744) has the molecular formula C23H28N4S and a molecular weight of 392.57 g/mol. Its IUPAC name is N-[(4-pyrrolidin-1-ylphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine.

Molecular Properties

Compound NameN-[(4-pyrrolidin-1-ylphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
PubChem CID137104744
Molecular FormulaC23H28N4S
Molecular Weight392.57 g/mol
Exact Mass392.20
IUPAC NameN-[(4-pyrrolidin-1-ylphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
SMILESc1ccc2c(c1)N/C(=N\Cc1ccc(N3CCCC3)cc1)C1(CCSCC1)N2
InChIInChI=1S/C23H28N4S/c1-2-6-21-20(5-1)25-22(23(26-21)11-15-28-16-12-23)24-17-18-7-9-19(10-8-18)27-13-3-4-14-27/h1-2,5-10,26H,3-4,11-17H2,(H,24,25)
InChIKeyGVRZRRXIFLETMG-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': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-pyrrolidin-1-ylphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine?
The IUPAC name of N-[(4-pyrrolidin-1-ylphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine (CID 137104744) is N-[(4-pyrrolidin-1-ylphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine.
What is the SMILES notation for N-[(4-pyrrolidin-1-ylphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine?
The canonical SMILES for N-[(4-pyrrolidin-1-ylphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine is c1ccc2c(c1)N/C(=N\Cc1ccc(N3CCCC3)cc1)C1(CCSCC1)N2.
What is the InChIKey of N-[(4-pyrrolidin-1-ylphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine?
The InChIKey is GVRZRRXIFLETMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4S/c1-2-6-21-20(5-1)25-22(23(26-21)11-15-28-16-12-23)24-17-18-7-9-19(10-8-18)27-13-3-4-14-27/h1-2,5-10,26H,3-4,11-17H2,(H,24,25).
What are the key properties of N-[(4-pyrrolidin-1-ylphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine?
N-[(4-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-[(4-pyrrolidin-1-ylphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine is sourced from PubChem (CID 137104744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).