N-[(4-fluorophenyl)methyl]-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetamide

C21H22FN3O3S — CID 2087998

IUPACN-[(4-fluorophenyl)methyl]-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCOC[C@H](C)n1c(SCC(=O)NCc2ccc(F)cc2)nc2ccccc2c1=O
InChIInChI=1S/C21H22FN3O3S/c1-14(12-28-2)25-20(27)17-5-3-4-6-18(17)24-21(25)29-13-19(26)23-11-15-7-9-16(22)10-8-15/h3-10,14H,11-13H2,1-2H3,(H,23,26)/t14-/m0/s1
InChIKeyMAXPKAYNEPJMGO-AWEZNQCLSA-N
MW415.49 g/mol
LogP3.15
Rot. Bonds8

About N-[(4-fluorophenyl)methyl]-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetamide

N-[(4-fluorophenyl)methyl]-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 2087998) has the molecular formula C21H22FN3O3S and a molecular weight of 415.49 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID2087998
Molecular FormulaC21H22FN3O3S
Molecular Weight415.49 g/mol
Exact Mass415.14
IUPAC NameN-[(4-fluorophenyl)methyl]-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCOC[C@H](C)n1c(SCC(=O)NCc2ccc(F)cc2)nc2ccccc2c1=O
InChIInChI=1S/C21H22FN3O3S/c1-14(12-28-2)25-20(27)17-5-3-4-6-18(17)24-21(25)29-13-19(26)23-11-15-7-9-16(22)10-8-15/h3-10,14H,11-13H2,1-2H3,(H,23,26)/t14-/m0/s1
InChIKeyMAXPKAYNEPJMGO-AWEZNQCLSA-N
XLogP3.15
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-[(2S)-1-methoxypropan-2-yl]quinazolin-4-one
CID 2700658
N-[(4-fluorophenyl)methyl]-5-[[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 43061137
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
N-[(4-fluorophenyl)methyl]-2-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 35657298
N-(3-methoxyphenyl)-2-[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 42964055
N-(2-ethoxyphenyl)-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2362382
3-(1-methoxypropan-2-yl)-2-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanylquinazolin-4-one
CID 3941274
2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide
CID 2432141
N-cyclooctyl-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2700682
2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide
CID 2084922
N-[(4-fluorophenyl)methyl]-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 9329634

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 2087998) is N-[(4-fluorophenyl)methyl]-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetamide is COC[C@H](C)n1c(SCC(=O)NCc2ccc(F)cc2)nc2ccccc2c1=O.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is MAXPKAYNEPJMGO-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H22FN3O3S/c1-14(12-28-2)25-20(27)17-5-3-4-6-18(17)24-21(25)29-13-19(26)23-11-15-7-9-16(22)10-8-15/h3-10,14H,11-13H2,1-2H3,(H,23,26)/t14-/m0/s1.
What are the key properties of N-[(4-fluorophenyl)methyl]-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-[(4-fluorophenyl)methyl]-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 415.49 g/mol, XLogP of 3.15, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 2087998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).