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

C22H26N4O2S — CID 3319293

IUPAC3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESCOc1ccc(N2CCN(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)
InChIKeyXHRHGDGNDWREOG-UHFFFAOYSA-N
MW410.54 g/mol
LogP3.28
Rot. Bonds6

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

3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 3319293) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is 3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID3319293
Molecular FormulaC22H26N4O2S
Molecular Weight410.54 g/mol
Exact Mass410.18
IUPAC Name3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESCOc1ccc(N2CCN(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)
InChIKeyXHRHGDGNDWREOG-UHFFFAOYSA-N
XLogP3.28
TPSA53.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-sulfanylidene-1H-quinazolin-4-one (CID 3319293) is 3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-sulfanylidene-1H-quinazolin-4-one is COc1ccc(N2CCN(CCCn3c(=S)[nH]c4ccccc4c3=O)CC2)cc1.
What is the InChIKey of 3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is XHRHGDGNDWREOG-UHFFFAOYSA-N. 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).
What are the key properties of 3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-sulfanylidene-1H-quinazolin-4-one?
3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 410.54 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 3319293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).