N-[2-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-4-fluorobenzamide

C24H19FN4O3S — CID 3580564

IUPACN-[2-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-4-fluorobenzamide
SMILESO=C(CSc1nc2ccccc2c(=O)n1NC(=O)c1ccc(F)cc1)NCc1ccccc1
InChIInChI=1S/C24H19FN4O3S/c25-18-12-10-17(11-13-18)22(31)28-29-23(32)19-8-4-5-9-20(19)27-24(29)33-15-21(30)26-14-16-6-2-1-3-7-16/h1-13H,14-15H2,(H,26,30)(H,28,31)
InChIKeyCXTIJKHWANPRTO-UHFFFAOYSA-N
MW462.51 g/mol
LogP3.33
Rot. Bonds7

About N-[2-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-4-fluorobenzamide

N-[2-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-4-fluorobenzamide (PubChem CID 3580564) has the molecular formula C24H19FN4O3S and a molecular weight of 462.51 g/mol. Its IUPAC name is N-[2-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[2-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-4-fluorobenzamide
PubChem CID3580564
Molecular FormulaC24H19FN4O3S
Molecular Weight462.51 g/mol
Exact Mass462.12
IUPAC NameN-[2-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-4-fluorobenzamide
SMILESO=C(CSc1nc2ccccc2c(=O)n1NC(=O)c1ccc(F)cc1)NCc1ccccc1
InChIInChI=1S/C24H19FN4O3S/c25-18-12-10-17(11-13-18)22(31)28-29-23(32)19-8-4-5-9-20(19)27-24(29)33-15-21(30)26-14-16-6-2-1-3-7-16/h1-13H,14-15H2,(H,26,30)(H,28,31)
InChIKeyCXTIJKHWANPRTO-UHFFFAOYSA-N
XLogP3.33
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-4-methoxybenzamide
CID 2202336
4-methoxy-N-[4-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylquinazolin-3-yl]benzamide
CID 2202378
N-[2-[(3-fluorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]-4-methoxybenzamide
CID 3574138
N-[(4-fluorophenyl)methyl]-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 9329634
2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
CID 2561583
N-benzyl-2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 2608290
N-[(4-fluorophenyl)methyl]-2-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 35657298
N-[2-(4-fluorophenyl)-4-oxoquinazolin-3-yl]benzamide
CID 23932693
N-benzyl-2-[4-oxo-3-[(1R)-1-phenylethyl]quinazolin-2-yl]sulfanylacetamide
CID 2118284
N-benzyl-2-[4-oxo-3-[(1S)-1-phenylethyl]quinazolin-2-yl]sulfanylacetamide
CID 2118283
4-[[2-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide
CID 46351092
N-[(4-fluorophenyl)methyl]-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2087998

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-4-fluorobenzamide?
The IUPAC name of N-[2-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-4-fluorobenzamide (CID 3580564) is N-[2-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[2-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-4-fluorobenzamide?
The canonical SMILES for N-[2-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-4-fluorobenzamide is O=C(CSc1nc2ccccc2c(=O)n1NC(=O)c1ccc(F)cc1)NCc1ccccc1.
What is the InChIKey of N-[2-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-4-fluorobenzamide?
The InChIKey is CXTIJKHWANPRTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN4O3S/c25-18-12-10-17(11-13-18)22(31)28-29-23(32)19-8-4-5-9-20(19)27-24(29)33-15-21(30)26-14-16-6-2-1-3-7-16/h1-13H,14-15H2,(H,26,30)(H,28,31).
What are the key properties of N-[2-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-4-fluorobenzamide?
N-[2-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-4-fluorobenzamide has a molecular weight of 462.51 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-4-fluorobenzamide is sourced from PubChem (CID 3580564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).