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

C23H22FN5O2S — CID 3603332

IUPAC2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one
SMILESO=C(CCC1Nc2c3ccccc3nc(=S)n2C1=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C23H22FN5O2S/c24-15-5-7-16(8-6-15)27-11-13-28(14-12-27)20(30)10-9-19-22(31)29-21(25-19)17-3-1-2-4-18(17)26-23(29)32/h1-8,19,25H,9-14H2
InChIKeyICKFMRVXEULVOS-UHFFFAOYSA-N
MW451.53 g/mol
LogP3.47
Rot. Bonds4

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

2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one (PubChem CID 3603332) has the molecular formula C23H22FN5O2S and a molecular weight of 451.53 g/mol. Its IUPAC name is 2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one.

Molecular Properties

Compound Name2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one
PubChem CID3603332
Molecular FormulaC23H22FN5O2S
Molecular Weight451.53 g/mol
Exact Mass451.15
IUPAC Name2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one
SMILESO=C(CCC1Nc2c3ccccc3nc(=S)n2C1=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C23H22FN5O2S/c24-15-5-7-16(8-6-15)27-11-13-28(14-12-27)20(30)10-9-19-22(31)29-21(25-19)17-3-1-2-4-18(17)26-23(29)32/h1-8,19,25H,9-14H2
InChIKeyICKFMRVXEULVOS-UHFFFAOYSA-N
XLogP3.47
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 53.47
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-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one?
The IUPAC name of 2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one (CID 3603332) is 2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one.
What is the SMILES notation for 2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one?
The canonical SMILES for 2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one is O=C(CCC1Nc2c3ccccc3nc(=S)n2C1=O)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one?
The InChIKey is ICKFMRVXEULVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O2S/c24-15-5-7-16(8-6-15)27-11-13-28(14-12-27)20(30)10-9-19-22(31)29-21(25-19)17-3-1-2-4-18(17)26-23(29)32/h1-8,19,25H,9-14H2.
What are the key properties of 2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one?
2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one has a molecular weight of 451.53 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one is sourced from PubChem (CID 3603332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).