8-(4-benzylpiperidin-1-yl)-3-ethyl-1H-imidazo[4,5-g]quinazoline-2-thione

C23H25N5S — CID 22921827

IUPAC8-(4-benzylpiperidin-1-yl)-3-ethyl-1H-imidazo[4,5-g]quinazoline-2-thione
SMILESCCn1c(=S)[nH]c2cc3c(N4CCC(Cc5ccccc5)CC4)ncnc3cc21
InChIInChI=1S/C23H25N5S/c1-2-28-21-14-19-18(13-20(21)26-23(28)29)22(25-15-24-19)27-10-8-17(9-11-27)12-16-6-4-3-5-7-16/h3-7,13-15,17H,2,8-12H2,1H3,(H,26,29)
InChIKeyIYOQMPSOJTUODW-UHFFFAOYSA-N
MW403.56 g/mol
LogP5.12
Rot. Bonds4

About 8-(4-benzylpiperidin-1-yl)-3-ethyl-1H-imidazo[4,5-g]quinazoline-2-thione

8-(4-benzylpiperidin-1-yl)-3-ethyl-1H-imidazo[4,5-g]quinazoline-2-thione (PubChem CID 22921827) has the molecular formula C23H25N5S and a molecular weight of 403.56 g/mol. Its IUPAC name is 8-(4-benzylpiperidin-1-yl)-3-ethyl-1H-imidazo[4,5-g]quinazoline-2-thione.

Molecular Properties

Compound Name8-(4-benzylpiperidin-1-yl)-3-ethyl-1H-imidazo[4,5-g]quinazoline-2-thione
PubChem CID22921827
Molecular FormulaC23H25N5S
Molecular Weight403.56 g/mol
Exact Mass403.18
IUPAC Name8-(4-benzylpiperidin-1-yl)-3-ethyl-1H-imidazo[4,5-g]quinazoline-2-thione
SMILESCCn1c(=S)[nH]c2cc3c(N4CCC(Cc5ccccc5)CC4)ncnc3cc21
InChIInChI=1S/C23H25N5S/c1-2-28-21-14-19-18(13-20(21)26-23(28)29)22(25-15-24-19)27-10-8-17(9-11-27)12-16-6-4-3-5-7-16/h3-7,13-15,17H,2,8-12H2,1H3,(H,26,29)
InChIKeyIYOQMPSOJTUODW-UHFFFAOYSA-N
XLogP5.12
TPSA49.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.56
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 8-(4-benzylpiperidin-1-yl)-3-ethyl-1H-imidazo[4,5-g]quinazoline-2-thione with MolForge

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Related Compounds

3-ethyl-8-piperidin-1-yl-1H-imidazo[4,5-g]quinazoline-2-thione
CID 22921780
4-(4-benzylpiperidin-1-yl)quinazoline
CID 1413843
4-(3-ethyl-2-oxo-1H-imidazo[4,5-g]quinazolin-8-yl)piperazine-1-carboxylic acid
CID 22707521
3-ethyl-8-[[phenyl(pyridin-2-yl)methyl]amino]-1H-imidazo[4,5-g]quinazoline-2-thione;dihydrochloride
CID 22921934
4-(4-benzylpiperidin-1-yl)-N-ethyl-6-nitroquinazolin-7-amine
CID 22921895
3-ethyl-8-(4-methyl-1,4-diazepan-1-yl)-1H-imidazo[4,5-g]quinazolin-2-one;dihydrochloride
CID 22921938
8-(2-bicyclo[2.2.1]heptanylamino)-3-ethyl-1H-imidazo[4,5-g]quinazoline-2-thione
CID 22921762
ethyl 4-[2-[[(3-ethyl-2-sulfanylidene-1H-imidazo[4,5-g]quinazolin-8-yl)amino]methyl]phenyl]piperazine-1-carboxylate
CID 23292974
3-ethyl-8-[methyl(thiophen-2-yl)amino]-1H-imidazo[4,5-g]quinazoline-2-thione;hydrochloride
CID 22921808
8-[3-(dimethylamino)propylamino]-3-ethyl-1H-imidazo[4,5-g]quinazoline-2-thione
CID 22921728
4-(4-benzylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-5-amine
CID 19137622
4-(4-benzylpiperidin-1-yl)pyrimidin-5-amine
CID 79918295

Frequently Asked Questions

What is the IUPAC name of 8-(4-benzylpiperidin-1-yl)-3-ethyl-1H-imidazo[4,5-g]quinazoline-2-thione?
The IUPAC name of 8-(4-benzylpiperidin-1-yl)-3-ethyl-1H-imidazo[4,5-g]quinazoline-2-thione (CID 22921827) is 8-(4-benzylpiperidin-1-yl)-3-ethyl-1H-imidazo[4,5-g]quinazoline-2-thione.
What is the SMILES notation for 8-(4-benzylpiperidin-1-yl)-3-ethyl-1H-imidazo[4,5-g]quinazoline-2-thione?
The canonical SMILES for 8-(4-benzylpiperidin-1-yl)-3-ethyl-1H-imidazo[4,5-g]quinazoline-2-thione is CCn1c(=S)[nH]c2cc3c(N4CCC(Cc5ccccc5)CC4)ncnc3cc21.
What is the InChIKey of 8-(4-benzylpiperidin-1-yl)-3-ethyl-1H-imidazo[4,5-g]quinazoline-2-thione?
The InChIKey is IYOQMPSOJTUODW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5S/c1-2-28-21-14-19-18(13-20(21)26-23(28)29)22(25-15-24-19)27-10-8-17(9-11-27)12-16-6-4-3-5-7-16/h3-7,13-15,17H,2,8-12H2,1H3,(H,26,29).
What are the key properties of 8-(4-benzylpiperidin-1-yl)-3-ethyl-1H-imidazo[4,5-g]quinazoline-2-thione?
8-(4-benzylpiperidin-1-yl)-3-ethyl-1H-imidazo[4,5-g]quinazoline-2-thione has a molecular weight of 403.56 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-benzylpiperidin-1-yl)-3-ethyl-1H-imidazo[4,5-g]quinazoline-2-thione is sourced from PubChem (CID 22921827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).