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

C22H26N4O2S — CID 1332959

IUPAC3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESCOc1ccccc1N1CCN(CCCn2c(=S)[nH]c3ccccc3c2=O)CC1
InChIInChI=1S/C22H26N4O2S/c1-28-20-10-5-4-9-19(20)25-15-13-24(14-16-25)11-6-12-26-21(27)17-7-2-3-8-18(17)23-22(26)29/h2-5,7-10H,6,11-16H2,1H3,(H,23,29)
InChIKeyXJYDWKVNQIJCJV-UHFFFAOYSA-N
MW410.54 g/mol
LogP3.28
Rot. Bonds6

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

3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 1332959) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is 3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID1332959
Molecular FormulaC22H26N4O2S
Molecular Weight410.54 g/mol
Exact Mass410.18
IUPAC Name3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESCOc1ccccc1N1CCN(CCCn2c(=S)[nH]c3ccccc3c2=O)CC1
InChIInChI=1S/C22H26N4O2S/c1-28-20-10-5-4-9-19(20)25-15-13-24(14-16-25)11-6-12-26-21(27)17-7-2-3-8-18(17)23-22(26)29/h2-5,7-10H,6,11-16H2,1H3,(H,23,29)
InChIKeyXJYDWKVNQIJCJV-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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-sulfanylidene-1H-quinazolin-4-one (CID 1332959) is 3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-sulfanylidene-1H-quinazolin-4-one is COc1ccccc1N1CCN(CCCn2c(=S)[nH]c3ccccc3c2=O)CC1.
What is the InChIKey of 3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is XJYDWKVNQIJCJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S/c1-28-20-10-5-4-9-19(20)25-15-13-24(14-16-25)11-6-12-26-21(27)17-7-2-3-8-18(17)23-22(26)29/h2-5,7-10H,6,11-16H2,1H3,(H,23,29).
What are the key properties of 3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-sulfanylidene-1H-quinazolin-4-one?
3-[3-[4-(2-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-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 1332959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).