7-(4-benzylpiperazine-1-carbonyl)-3-ethyl-2-sulfanylidene-1H-quinazolin-4-one

C22H24N4O2S — CID 27671511

IUPAC7-(4-benzylpiperazine-1-carbonyl)-3-ethyl-2-sulfanylidene-1H-quinazolin-4-one
SMILESCCn1c(=S)[nH]c2cc(C(=O)N3CCN(Cc4ccccc4)CC3)ccc2c1=O
InChIInChI=1S/C22H24N4O2S/c1-2-26-21(28)18-9-8-17(14-19(18)23-22(26)29)20(27)25-12-10-24(11-13-25)15-16-6-4-3-5-7-16/h3-9,14H,2,10-13,15H2,1H3,(H,23,29)
InChIKeyQWBSZTDEXUAITK-UHFFFAOYSA-N
MW408.53 g/mol
LogP3.04
Rot. Bonds4

About 7-(4-benzylpiperazine-1-carbonyl)-3-ethyl-2-sulfanylidene-1H-quinazolin-4-one

7-(4-benzylpiperazine-1-carbonyl)-3-ethyl-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 27671511) has the molecular formula C22H24N4O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is 7-(4-benzylpiperazine-1-carbonyl)-3-ethyl-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name7-(4-benzylpiperazine-1-carbonyl)-3-ethyl-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID27671511
Molecular FormulaC22H24N4O2S
Molecular Weight408.53 g/mol
Exact Mass408.16
IUPAC Name7-(4-benzylpiperazine-1-carbonyl)-3-ethyl-2-sulfanylidene-1H-quinazolin-4-one
SMILESCCn1c(=S)[nH]c2cc(C(=O)N3CCN(Cc4ccccc4)CC3)ccc2c1=O
InChIInChI=1S/C22H24N4O2S/c1-2-26-21(28)18-9-8-17(14-19(18)23-22(26)29)20(27)25-12-10-24(11-13-25)15-16-6-4-3-5-7-16/h3-9,14H,2,10-13,15H2,1H3,(H,23,29)
InChIKeyQWBSZTDEXUAITK-UHFFFAOYSA-N
XLogP3.04
TPSA61.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-(azepane-1-carbonyl)-3-ethyl-2-sulfanylidene-1H-quinazolin-4-one
CID 27659116
7-(4-methylpiperazine-1-carbonyl)-3-(2-phenylethyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 3242683
7-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3-ethyl-2-sulfanylidene-1H-quinazolin-4-one
CID 31936059
7-(4-benzylpiperazine-1-carbonyl)-3-[(4-methoxyphenyl)methyl]-1H-quinazoline-2,4-dione
CID 3240438
3-prop-2-enyl-7-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 35856876
3-ethyl-7-(4-pyridin-4-ylpiperazine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 39640964
3-ethyl-7-[4-(4-propan-2-ylbenzoyl)piperazine-1-carbonyl]-1H-quinazoline-2,4-dione
CID 55827425
3-ethyl-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 60517563
5-(4-benzylpiperazine-1-carbonyl)-1,3-dihydrobenzimidazol-2-one
CID 110692320
3-(2-methoxyethyl)-7-(4-methylpiperazine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 4194151
7-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-ethyl-2-sulfanylidene-1H-quinazolin-4-one
CID 51339858
3-ethyl-7-[(2R)-2-ethylazepane-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 99610462

Frequently Asked Questions

What is the IUPAC name of 7-(4-benzylpiperazine-1-carbonyl)-3-ethyl-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 7-(4-benzylpiperazine-1-carbonyl)-3-ethyl-2-sulfanylidene-1H-quinazolin-4-one (CID 27671511) is 7-(4-benzylpiperazine-1-carbonyl)-3-ethyl-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 7-(4-benzylpiperazine-1-carbonyl)-3-ethyl-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 7-(4-benzylpiperazine-1-carbonyl)-3-ethyl-2-sulfanylidene-1H-quinazolin-4-one is CCn1c(=S)[nH]c2cc(C(=O)N3CCN(Cc4ccccc4)CC3)ccc2c1=O.
What is the InChIKey of 7-(4-benzylpiperazine-1-carbonyl)-3-ethyl-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is QWBSZTDEXUAITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2S/c1-2-26-21(28)18-9-8-17(14-19(18)23-22(26)29)20(27)25-12-10-24(11-13-25)15-16-6-4-3-5-7-16/h3-9,14H,2,10-13,15H2,1H3,(H,23,29).
What are the key properties of 7-(4-benzylpiperazine-1-carbonyl)-3-ethyl-2-sulfanylidene-1H-quinazolin-4-one?
7-(4-benzylpiperazine-1-carbonyl)-3-ethyl-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 408.53 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-benzylpiperazine-1-carbonyl)-3-ethyl-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 27671511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).