3-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-5-sulfanylidene-1,3-dihydroimidazo[1,2-c]quinazolin-2-one

C25H26N4O2S — CID 163339542

IUPAC3-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-5-sulfanylidene-1,3-dihydroimidazo[1,2-c]quinazolin-2-one
SMILESO=C1Nc2c3ccccc3nc(=S)n2C1CCC(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C25H26N4O2S/c30-22(28-14-12-18(13-15-28)16-17-6-2-1-3-7-17)11-10-21-24(31)27-23-19-8-4-5-9-20(19)26-25(32)29(21)23/h1-9,18,21H,10-16H2,(H,27,31)
InChIKeySQZBEPZRWNJSPY-UHFFFAOYSA-N
MW446.58 g/mol
LogP4.52
Rot. Bonds5

About 3-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-5-sulfanylidene-1,3-dihydroimidazo[1,2-c]quinazolin-2-one

3-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-5-sulfanylidene-1,3-dihydroimidazo[1,2-c]quinazolin-2-one (PubChem CID 163339542) has the molecular formula C25H26N4O2S and a molecular weight of 446.58 g/mol. Its IUPAC name is 3-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-5-sulfanylidene-1,3-dihydroimidazo[1,2-c]quinazolin-2-one.

Molecular Properties

Compound Name3-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-5-sulfanylidene-1,3-dihydroimidazo[1,2-c]quinazolin-2-one
PubChem CID163339542
Molecular FormulaC25H26N4O2S
Molecular Weight446.58 g/mol
Exact Mass446.18
IUPAC Name3-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-5-sulfanylidene-1,3-dihydroimidazo[1,2-c]quinazolin-2-one
SMILESO=C1Nc2c3ccccc3nc(=S)n2C1CCC(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C25H26N4O2S/c30-22(28-14-12-18(13-15-28)16-17-6-2-1-3-7-17)11-10-21-24(31)27-23-19-8-4-5-9-20(19)26-25(32)29(21)23/h1-9,18,21H,10-16H2,(H,27,31)
InChIKeySQZBEPZRWNJSPY-UHFFFAOYSA-N
XLogP4.52
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]quinazolin-4-one
CID 4900240
3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1,2,3-benzotriazin-4-one
CID 2714517
5-(4-benzylpiperidin-1-yl)-5-oxopentanoic acid
CID 4305990
1-(4-benzylpiperidin-1-yl)-2-[3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanylethanone
CID 23965134
N-[2-(4-chlorophenyl)ethyl]-2-(2-oxo-5-sulfanylidene-1,3-dihydroimidazo[1,2-c]quinazolin-3-yl)acetamide
CID 163339493
1-(4-benzylpiperidin-1-yl)-2-cyclopentylethanone
CID 127122886
3-[4-(4-benzylpiperidin-1-yl)-4-oxobutyl]imidazolidine-2,4-dione
CID 86978734
1-(4-benzylpiperidin-1-yl)-3-(1-piperidin-4-ylpiperidin-4-yl)propan-1-one;dihydrochloride
CID 154899916
(2S)-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one
CID 136769067
(2S)-2-amino-1-[4-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]piperidin-1-yl]propan-1-one
CID 72839247
1-(4-benzylpiperidin-1-yl)-2-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)ethanone
CID 3264280
1-(4-benzylpiperidin-1-yl)-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108942003

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-5-sulfanylidene-1,3-dihydroimidazo[1,2-c]quinazolin-2-one?
The IUPAC name of 3-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-5-sulfanylidene-1,3-dihydroimidazo[1,2-c]quinazolin-2-one (CID 163339542) is 3-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-5-sulfanylidene-1,3-dihydroimidazo[1,2-c]quinazolin-2-one.
What is the SMILES notation for 3-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-5-sulfanylidene-1,3-dihydroimidazo[1,2-c]quinazolin-2-one?
The canonical SMILES for 3-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-5-sulfanylidene-1,3-dihydroimidazo[1,2-c]quinazolin-2-one is O=C1Nc2c3ccccc3nc(=S)n2C1CCC(=O)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 3-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-5-sulfanylidene-1,3-dihydroimidazo[1,2-c]quinazolin-2-one?
The InChIKey is SQZBEPZRWNJSPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2S/c30-22(28-14-12-18(13-15-28)16-17-6-2-1-3-7-17)11-10-21-24(31)27-23-19-8-4-5-9-20(19)26-25(32)29(21)23/h1-9,18,21H,10-16H2,(H,27,31).
What are the key properties of 3-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-5-sulfanylidene-1,3-dihydroimidazo[1,2-c]quinazolin-2-one?
3-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-5-sulfanylidene-1,3-dihydroimidazo[1,2-c]quinazolin-2-one has a molecular weight of 446.58 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-5-sulfanylidene-1,3-dihydroimidazo[1,2-c]quinazolin-2-one is sourced from PubChem (CID 163339542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).