4-[(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide

C24H28BrN5O2S — CID 6616320

IUPAC4-[(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide
SMILESCN1CCN(CCCNC(=O)c2ccc(Cn3c(=S)[nH]c4ccc(Br)cc4c3=O)cc2)CC1
InChIInChI=1S/C24H28BrN5O2S/c1-28-11-13-29(14-12-28)10-2-9-26-22(31)18-5-3-17(4-6-18)16-30-23(32)20-15-19(25)7-8-21(20)27-24(30)33/h3-8,15H,2,9-14,16H2,1H3,(H,26,31)(H,27,33)
InChIKeyGXZUGBUSRJHXJW-UHFFFAOYSA-N
MW530.49 g/mol
LogP3.24
Rot. Bonds7

About 4-[(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide

4-[(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide (PubChem CID 6616320) has the molecular formula C24H28BrN5O2S and a molecular weight of 530.49 g/mol. Its IUPAC name is 4-[(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide.

Molecular Properties

Compound Name4-[(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide
PubChem CID6616320
Molecular FormulaC24H28BrN5O2S
Molecular Weight530.49 g/mol
Exact Mass529.11
IUPAC Name4-[(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide
SMILESCN1CCN(CCCNC(=O)c2ccc(Cn3c(=S)[nH]c4ccc(Br)cc4c3=O)cc2)CC1
InChIInChI=1S/C24H28BrN5O2S/c1-28-11-13-29(14-12-28)10-2-9-26-22(31)18-5-3-17(4-6-18)16-30-23(32)20-15-19(25)7-8-21(20)27-24(30)33/h3-8,15H,2,9-14,16H2,1H3,(H,26,31)(H,27,33)
InChIKeyGXZUGBUSRJHXJW-UHFFFAOYSA-N
XLogP3.24
TPSA73.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.49
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-acetamidoethyl)-4-[(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]benzamide
CID 4648575
N-[3-(4-ethylpiperazin-1-yl)propyl]-4-[(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)methyl]benzamide
CID 45107037
methyl 3-[[4-[3-(4-methylpiperidin-1-yl)propylcarbamoyl]phenyl]methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 6616146
methyl 4-oxo-3-[[4-(2-piperidin-1-ylethylcarbamoyl)phenyl]methyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 27371288
3-[(3-fluorophenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-2,4-dioxo-1H-quinazoline-7-carboxamide
CID 24804732
4-[(4-methylpiperazin-1-yl)methyl]-N-(3-piperazin-1-ylpropyl)benzamide
CID 119390904
4-[(4-methylpiperazin-1-yl)methyl]-N-(3-piperazin-1-ylpropyl)benzamide;dihydrochloride
CID 119390903
4-bromo-3-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide
CID 80965947
6-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[(4-methylphenyl)methyl]hexanamide
CID 4601863
3-[(4-chlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4597377
N-[2-(4-chlorophenyl)ethyl]-4-[(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)methyl]benzamide
CID 5079343
6-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(3-methylbutyl)hexanamide
CID 4302416

Frequently Asked Questions

What is the IUPAC name of 4-[(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide?
The IUPAC name of 4-[(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide (CID 6616320) is 4-[(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide.
What is the SMILES notation for 4-[(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide?
The canonical SMILES for 4-[(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide is CN1CCN(CCCNC(=O)c2ccc(Cn3c(=S)[nH]c4ccc(Br)cc4c3=O)cc2)CC1.
What is the InChIKey of 4-[(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide?
The InChIKey is GXZUGBUSRJHXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrN5O2S/c1-28-11-13-29(14-12-28)10-2-9-26-22(31)18-5-3-17(4-6-18)16-30-23(32)20-15-19(25)7-8-21(20)27-24(30)33/h3-8,15H,2,9-14,16H2,1H3,(H,26,31)(H,27,33).
What are the key properties of 4-[(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide?
4-[(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide has a molecular weight of 530.49 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide is sourced from PubChem (CID 6616320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).