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

C22H20FN5O2S — CID 4068868

IUPAC2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one
SMILESO=C(CC1Nc2c3ccccc3nc(=S)n2C1=O)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C22H20FN5O2S/c23-15-6-2-4-8-18(15)26-9-11-27(12-10-26)19(29)13-17-21(30)28-20(24-17)14-5-1-3-7-16(14)25-22(28)31/h1-8,17,24H,9-13H2
InChIKeyBBUPAQHBHNVMMT-UHFFFAOYSA-N
MW437.50 g/mol
LogP3.08
Rot. Bonds3

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

2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one (PubChem CID 4068868) has the molecular formula C22H20FN5O2S and a molecular weight of 437.50 g/mol. Its IUPAC name is 2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one.

Molecular Properties

Compound Name2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one
PubChem CID4068868
Molecular FormulaC22H20FN5O2S
Molecular Weight437.50 g/mol
Exact Mass437.13
IUPAC Name2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one
SMILESO=C(CC1Nc2c3ccccc3nc(=S)n2C1=O)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C22H20FN5O2S/c23-15-6-2-4-8-18(15)26-9-11-27(12-10-26)19(29)13-17-21(30)28-20(24-17)14-5-1-3-7-16(14)25-22(28)31/h1-8,17,24H,9-13H2
InChIKeyBBUPAQHBHNVMMT-UHFFFAOYSA-N
XLogP3.08
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 53.08
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-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one?
The IUPAC name of 2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one (CID 4068868) is 2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one.
What is the SMILES notation for 2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one?
The canonical SMILES for 2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one is O=C(CC1Nc2c3ccccc3nc(=S)n2C1=O)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of 2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one?
The InChIKey is BBUPAQHBHNVMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O2S/c23-15-6-2-4-8-18(15)26-9-11-27(12-10-26)19(29)13-17-21(30)28-20(24-17)14-5-1-3-7-16(14)25-22(28)31/h1-8,17,24H,9-13H2.
What are the key properties of 2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one?
2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one has a molecular weight of 437.50 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one is sourced from PubChem (CID 4068868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).