N-[(2Z)-2-(1-pyrrolidin-1-ylethenyl)penta-2,4-dienyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine

C23H30N4S — CID 145079217

IUPACN-[(2Z)-2-(1-pyrrolidin-1-ylethenyl)penta-2,4-dienyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
SMILESC=C/C=C(/C/N=C1\Nc2ccccc2NC12CCSCC2)C(=C)N1CCCC1
InChIInChI=1S/C23H30N4S/c1-3-8-19(18(2)27-13-6-7-14-27)17-24-22-23(11-15-28-16-12-23)26-21-10-5-4-9-20(21)25-22/h3-5,8-10,26H,1-2,6-7,11-17H2,(H,24,25)/b19-8-
InChIKeyNNJVNYIUWXGSDB-UWVJOHFNSA-N
MW394.59 g/mol
LogP4.91
Rot. Bonds5

About N-[(2Z)-2-(1-pyrrolidin-1-ylethenyl)penta-2,4-dienyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine

N-[(2Z)-2-(1-pyrrolidin-1-ylethenyl)penta-2,4-dienyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine (PubChem CID 145079217) has the molecular formula C23H30N4S and a molecular weight of 394.59 g/mol. Its IUPAC name is N-[(2Z)-2-(1-pyrrolidin-1-ylethenyl)penta-2,4-dienyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine.

Molecular Properties

Compound NameN-[(2Z)-2-(1-pyrrolidin-1-ylethenyl)penta-2,4-dienyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
PubChem CID145079217
Molecular FormulaC23H30N4S
Molecular Weight394.59 g/mol
Exact Mass394.22
IUPAC NameN-[(2Z)-2-(1-pyrrolidin-1-ylethenyl)penta-2,4-dienyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
SMILESC=C/C=C(/C/N=C1\Nc2ccccc2NC12CCSCC2)C(=C)N1CCCC1
InChIInChI=1S/C23H30N4S/c1-3-8-19(18(2)27-13-6-7-14-27)17-24-22-23(11-15-28-16-12-23)26-21-10-5-4-9-20(21)25-22/h3-5,8-10,26H,1-2,6-7,11-17H2,(H,24,25)/b19-8-
InChIKeyNNJVNYIUWXGSDB-UWVJOHFNSA-N
XLogP4.91
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.59
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2Z)-2-(1-pyrrolidin-1-ylethenyl)penta-2,4-dienyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine?
The IUPAC name of N-[(2Z)-2-(1-pyrrolidin-1-ylethenyl)penta-2,4-dienyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine (CID 145079217) is N-[(2Z)-2-(1-pyrrolidin-1-ylethenyl)penta-2,4-dienyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine.
What is the SMILES notation for N-[(2Z)-2-(1-pyrrolidin-1-ylethenyl)penta-2,4-dienyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine?
The canonical SMILES for N-[(2Z)-2-(1-pyrrolidin-1-ylethenyl)penta-2,4-dienyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine is C=C/C=C(/C/N=C1\Nc2ccccc2NC12CCSCC2)C(=C)N1CCCC1.
What is the InChIKey of N-[(2Z)-2-(1-pyrrolidin-1-ylethenyl)penta-2,4-dienyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine?
The InChIKey is NNJVNYIUWXGSDB-UWVJOHFNSA-N. The full InChI is InChI=1S/C23H30N4S/c1-3-8-19(18(2)27-13-6-7-14-27)17-24-22-23(11-15-28-16-12-23)26-21-10-5-4-9-20(21)25-22/h3-5,8-10,26H,1-2,6-7,11-17H2,(H,24,25)/b19-8-.
What are the key properties of N-[(2Z)-2-(1-pyrrolidin-1-ylethenyl)penta-2,4-dienyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine?
N-[(2Z)-2-(1-pyrrolidin-1-ylethenyl)penta-2,4-dienyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine has a molecular weight of 394.59 g/mol, XLogP of 4.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2Z)-2-(1-pyrrolidin-1-ylethenyl)penta-2,4-dienyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine is sourced from PubChem (CID 145079217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).