N-[(4-fluorophenyl)methyl]-3-(3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl)propanamide

C20H17FN4O2S — CID 4068869

IUPACN-[(4-fluorophenyl)methyl]-3-(3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl)propanamide
SMILESO=C(CCC1Nc2c3ccccc3nc(=S)n2C1=O)NCc1ccc(F)cc1
InChIInChI=1S/C20H17FN4O2S/c21-13-7-5-12(6-8-13)11-22-17(26)10-9-16-19(27)25-18(23-16)14-3-1-2-4-15(14)24-20(25)28/h1-8,16,23H,9-11H2,(H,22,26)
InChIKeyKYFADCDVMUCSSF-UHFFFAOYSA-N
MW396.45 g/mol
LogP3.44
Rot. Bonds5

About N-[(4-fluorophenyl)methyl]-3-(3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl)propanamide

N-[(4-fluorophenyl)methyl]-3-(3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl)propanamide (PubChem CID 4068869) has the molecular formula C20H17FN4O2S and a molecular weight of 396.45 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-3-(3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl)propanamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-3-(3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl)propanamide
PubChem CID4068869
Molecular FormulaC20H17FN4O2S
Molecular Weight396.45 g/mol
Exact Mass396.11
IUPAC NameN-[(4-fluorophenyl)methyl]-3-(3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl)propanamide
SMILESO=C(CCC1Nc2c3ccccc3nc(=S)n2C1=O)NCc1ccc(F)cc1
InChIInChI=1S/C20H17FN4O2S/c21-13-7-5-12(6-8-13)11-22-17(26)10-9-16-19(27)25-18(23-16)14-3-1-2-4-15(14)24-20(25)28/h1-8,16,23H,9-11H2,(H,22,26)
InChIKeyKYFADCDVMUCSSF-UHFFFAOYSA-N
XLogP3.44
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 53.44
H-Bond Donors ≤ 52
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 N-[(4-fluorophenyl)methyl]-3-(3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl)propanamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-3-(3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl)propanamide (CID 4068869) is N-[(4-fluorophenyl)methyl]-3-(3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl)propanamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-3-(3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl)propanamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-3-(3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl)propanamide is O=C(CCC1Nc2c3ccccc3nc(=S)n2C1=O)NCc1ccc(F)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-3-(3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl)propanamide?
The InChIKey is KYFADCDVMUCSSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O2S/c21-13-7-5-12(6-8-13)11-22-17(26)10-9-16-19(27)25-18(23-16)14-3-1-2-4-15(14)24-20(25)28/h1-8,16,23H,9-11H2,(H,22,26).
What are the key properties of N-[(4-fluorophenyl)methyl]-3-(3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl)propanamide?
N-[(4-fluorophenyl)methyl]-3-(3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl)propanamide has a molecular weight of 396.45 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-3-(3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl)propanamide is sourced from PubChem (CID 4068869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).