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

C23H27N3OS — CID 1264233

IUPAC3-[3-(4-benzylpiperidin-1-yl)propyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=c1c2ccccc2[nH]c(=S)n1CCCN1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C23H27N3OS/c27-22-20-9-4-5-10-21(20)24-23(28)26(22)14-6-13-25-15-11-19(12-16-25)17-18-7-2-1-3-8-18/h1-5,7-10,19H,6,11-17H2,(H,24,28)
InChIKeyDUBISTXDLAVGRS-UHFFFAOYSA-N
MW393.56 g/mol
LogP4.40
Rot. Bonds6

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

3-[3-(4-benzylpiperidin-1-yl)propyl]-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 1264233) has the molecular formula C23H27N3OS and a molecular weight of 393.56 g/mol. Its IUPAC name is 3-[3-(4-benzylpiperidin-1-yl)propyl]-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-[3-(4-benzylpiperidin-1-yl)propyl]-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID1264233
Molecular FormulaC23H27N3OS
Molecular Weight393.56 g/mol
Exact Mass393.19
IUPAC Name3-[3-(4-benzylpiperidin-1-yl)propyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=c1c2ccccc2[nH]c(=S)n1CCCN1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C23H27N3OS/c27-22-20-9-4-5-10-21(20)24-23(28)26(22)14-6-13-25-15-11-19(12-16-25)17-18-7-2-1-3-8-18/h1-5,7-10,19H,6,11-17H2,(H,24,28)
InChIKeyDUBISTXDLAVGRS-UHFFFAOYSA-N
XLogP4.40
TPSA41.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.56
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-benzylpiperidin-1-yl)propyl]-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-[3-(4-benzylpiperidin-1-yl)propyl]-2-sulfanylidene-1H-quinazolin-4-one (CID 1264233) is 3-[3-(4-benzylpiperidin-1-yl)propyl]-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-[3-(4-benzylpiperidin-1-yl)propyl]-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-[3-(4-benzylpiperidin-1-yl)propyl]-2-sulfanylidene-1H-quinazolin-4-one is O=c1c2ccccc2[nH]c(=S)n1CCCN1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 3-[3-(4-benzylpiperidin-1-yl)propyl]-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is DUBISTXDLAVGRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3OS/c27-22-20-9-4-5-10-21(20)24-23(28)26(22)14-6-13-25-15-11-19(12-16-25)17-18-7-2-1-3-8-18/h1-5,7-10,19H,6,11-17H2,(H,24,28).
What are the key properties of 3-[3-(4-benzylpiperidin-1-yl)propyl]-2-sulfanylidene-1H-quinazolin-4-one?
3-[3-(4-benzylpiperidin-1-yl)propyl]-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 393.56 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-benzylpiperidin-1-yl)propyl]-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 1264233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).