N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide

C25H20FN3O4S — CID 4566940

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
SMILESCC(Sc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C25H20FN3O4S/c1-15(23(30)27-13-16-6-11-21-22(12-16)33-14-32-21)34-25-28-20-5-3-2-4-19(20)24(31)29(25)18-9-7-17(26)8-10-18/h2-12,15H,13-14H2,1H3,(H,27,30)
InChIKeySXXWKMHAGUWOIP-UHFFFAOYSA-N
MW477.52 g/mol
LogP4.05
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide (PubChem CID 4566940) has the molecular formula C25H20FN3O4S and a molecular weight of 477.52 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
PubChem CID4566940
Molecular FormulaC25H20FN3O4S
Molecular Weight477.52 g/mol
Exact Mass477.12
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
SMILESCC(Sc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C25H20FN3O4S/c1-15(23(30)27-13-16-6-11-21-22(12-16)33-14-32-21)34-25-28-20-5-3-2-4-19(20)24(31)29(25)18-9-7-17(26)8-10-18/h2-12,15H,13-14H2,1H3,(H,27,30)
InChIKeySXXWKMHAGUWOIP-UHFFFAOYSA-N
XLogP4.05
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2595622
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide
CID 17411916
N-(1,3-benzodioxol-5-ylmethyl)-6-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylhexanamide
CID 42744054
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide
CID 4814027
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 4822942
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41189855
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]propanamide
CID 51640061
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylpropanamide
CID 40855718
N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 3955520
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 42736270
(2S)-N-(ethylcarbamoyl)-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2638342
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methylquinazolin-4-yl)sulfanylpropanamide
CID 7144873

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide (CID 4566940) is N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide is CC(Sc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The InChIKey is SXXWKMHAGUWOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN3O4S/c1-15(23(30)27-13-16-6-11-21-22(12-16)33-14-32-21)34-25-28-20-5-3-2-4-19(20)24(31)29(25)18-9-7-17(26)8-10-18/h2-12,15H,13-14H2,1H3,(H,27,30).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide has a molecular weight of 477.52 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide is sourced from PubChem (CID 4566940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).