3-[3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propyl]-2-sulfanylidene-1H-quinazolin-4-one

C22H27N4O2S+ — CID 7102708

IUPAC3-[3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESCOc1ccc(N2CC[NH+](CCCn3c(=S)[nH]c4ccccc4c3=O)CC2)cc1
InChIInChI=1S/C22H26N4O2S/c1-28-18-9-7-17(8-10-18)25-15-13-24(14-16-25)11-4-12-26-21(27)19-5-2-3-6-20(19)23-22(26)29/h2-3,5-10H,4,11-16H2,1H3,(H,23,29)/p+1
InChIKeyXHRHGDGNDWREOG-UHFFFAOYSA-O
MW411.55 g/mol
LogP1.86
Rot. Bonds6

About 3-[3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propyl]-2-sulfanylidene-1H-quinazolin-4-one

3-[3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propyl]-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 7102708) has the molecular formula C22H27N4O2S+ and a molecular weight of 411.55 g/mol. Its IUPAC name is 3-[3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propyl]-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-[3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propyl]-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID7102708
Molecular FormulaC22H27N4O2S+
Molecular Weight411.55 g/mol
Exact Mass411.18
IUPAC Name3-[3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESCOc1ccc(N2CC[NH+](CCCn3c(=S)[nH]c4ccccc4c3=O)CC2)cc1
InChIInChI=1S/C22H26N4O2S/c1-28-18-9-7-17(8-10-18)25-15-13-24(14-16-25)11-4-12-26-21(27)19-5-2-3-6-20(19)23-22(26)29/h2-3,5-10H,4,11-16H2,1H3,(H,23,29)/p+1
InChIKeyXHRHGDGNDWREOG-UHFFFAOYSA-O
XLogP1.86
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-[3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propyl]-2-sulfanylidene-1H-quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 7360410
2-sulfanylidene-3-[3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propyl]-1H-quinazolin-4-one
CID 2304312
methyl 3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 42585644
3-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 4583088
3-[6-oxo-6-(4-phenylpiperazin-1-yl)hexyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 27671803
3-[2-(4-benzylpiperazine-1,4-diium-1-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 6977828
CID 58223223
CID 58223223
dimethyl-[3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propyl]azanium
CID 2470673
6-fluoro-3-(3-morpholin-4-ium-4-ylpropyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 5228102
N-[4-(4-ethylpiperazin-1-yl)phenyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 46672454
3-(5-hydroxypentyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 127038710
N-[(3-methoxyphenyl)methyl]-6-(6-morpholin-4-yl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 12004463

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propyl]-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-[3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propyl]-2-sulfanylidene-1H-quinazolin-4-one (CID 7102708) is 3-[3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propyl]-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-[3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propyl]-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-[3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propyl]-2-sulfanylidene-1H-quinazolin-4-one is COc1ccc(N2CC[NH+](CCCn3c(=S)[nH]c4ccccc4c3=O)CC2)cc1.
What is the InChIKey of 3-[3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propyl]-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is XHRHGDGNDWREOG-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H26N4O2S/c1-28-18-9-7-17(8-10-18)25-15-13-24(14-16-25)11-4-12-26-21(27)19-5-2-3-6-20(19)23-22(26)29/h2-3,5-10H,4,11-16H2,1H3,(H,23,29)/p+1.
What are the key properties of 3-[3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propyl]-2-sulfanylidene-1H-quinazolin-4-one?
3-[3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propyl]-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 411.55 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propyl]-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 7102708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).