2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one

C23H23N5O2S — CID 4318997

IUPAC2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one
SMILESO=C(CCC1Nc2c3ccccc3nc(=S)n2C1=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H23N5O2S/c29-20(27-14-12-26(13-15-27)16-6-2-1-3-7-16)11-10-19-22(30)28-21(24-19)17-8-4-5-9-18(17)25-23(28)31/h1-9,19,24H,10-15H2
InChIKeyICUWROLEQPUSBM-UHFFFAOYSA-N
MW433.54 g/mol
LogP3.33
Rot. Bonds4

About 2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one

2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one (PubChem CID 4318997) has the molecular formula C23H23N5O2S and a molecular weight of 433.54 g/mol. Its IUPAC name is 2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one.

Molecular Properties

Compound Name2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one
PubChem CID4318997
Molecular FormulaC23H23N5O2S
Molecular Weight433.54 g/mol
Exact Mass433.16
IUPAC Name2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one
SMILESO=C(CCC1Nc2c3ccccc3nc(=S)n2C1=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H23N5O2S/c29-20(27-14-12-26(13-15-27)16-6-2-1-3-7-16)11-10-19-22(30)28-21(24-19)17-8-4-5-9-18(17)25-23(28)31/h1-9,19,24H,10-15H2
InChIKeyICUWROLEQPUSBM-UHFFFAOYSA-N
XLogP3.33
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.54
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-oxo-3-(4-phenylpiperazin-1-yl)propyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one?
The IUPAC name of 2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one (CID 4318997) is 2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one.
What is the SMILES notation for 2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one?
The canonical SMILES for 2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one is O=C(CCC1Nc2c3ccccc3nc(=S)n2C1=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one?
The InChIKey is ICUWROLEQPUSBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2S/c29-20(27-14-12-26(13-15-27)16-6-2-1-3-7-16)11-10-19-22(30)28-21(24-19)17-8-4-5-9-18(17)25-23(28)31/h1-9,19,24H,10-15H2.
What are the key properties of 2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one?
2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one has a molecular weight of 433.54 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one is sourced from PubChem (CID 4318997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).