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

C25H26N4O2S — CID 4557635

IUPAC2-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one
SMILESO=C(CCC1Nc2c3ccccc3nc(=S)n2C1=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)29-23(26-21)19-8-4-5-9-20(19)27-25(29)32/h1-9,18,21,26H,10-16H2
InChIKeyGLVPVMRSYKIXMN-UHFFFAOYSA-N
MW446.58 g/mol
LogP4.46
Rot. Bonds5

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

2-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one (PubChem CID 4557635) has the molecular formula C25H26N4O2S and a molecular weight of 446.58 g/mol. Its IUPAC name is 2-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one.

Molecular Properties

Compound Name2-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one
PubChem CID4557635
Molecular FormulaC25H26N4O2S
Molecular Weight446.58 g/mol
Exact Mass446.18
IUPAC Name2-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one
SMILESO=C(CCC1Nc2c3ccccc3nc(=S)n2C1=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)29-23(26-21)19-8-4-5-9-20(19)27-25(29)32/h1-9,18,21,26H,10-16H2
InChIKeyGLVPVMRSYKIXMN-UHFFFAOYSA-N
XLogP4.46
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 54.46
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 2-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one?
The IUPAC name of 2-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one (CID 4557635) is 2-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one.
What is the SMILES notation for 2-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one?
The canonical SMILES for 2-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one is O=C(CCC1Nc2c3ccccc3nc(=S)n2C1=O)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 2-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one?
The InChIKey is GLVPVMRSYKIXMN-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)29-23(26-21)19-8-4-5-9-20(19)27-25(29)32/h1-9,18,21,26H,10-16H2.
What are the key properties of 2-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one?
2-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one has a molecular weight of 446.58 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one is sourced from PubChem (CID 4557635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).