N-(2,4-dimethylphenyl)-2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylacetamide

C25H23N3O2S — CID 43814932

IUPACN-(2,4-dimethylphenyl)-2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylacetamide
SMILESCc1ccc(NC(=O)CSc2nc(COc3ccccc3)nc3ccccc23)c(C)c1
InChIInChI=1S/C25H23N3O2S/c1-17-12-13-21(18(2)14-17)27-24(29)16-31-25-20-10-6-7-11-22(20)26-23(28-25)15-30-19-8-4-3-5-9-19/h3-14H,15-16H2,1-2H3,(H,27,29)
InChIKeyBJINZHUENOUKFU-UHFFFAOYSA-N
MW429.55 g/mol
LogP5.56
Rot. Bonds7

About N-(2,4-dimethylphenyl)-2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylacetamide

N-(2,4-dimethylphenyl)-2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylacetamide (PubChem CID 43814932) has the molecular formula C25H23N3O2S and a molecular weight of 429.55 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylacetamide
PubChem CID43814932
Molecular FormulaC25H23N3O2S
Molecular Weight429.55 g/mol
Exact Mass429.15
IUPAC NameN-(2,4-dimethylphenyl)-2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylacetamide
SMILESCc1ccc(NC(=O)CSc2nc(COc3ccccc3)nc3ccccc23)c(C)c1
InChIInChI=1S/C25H23N3O2S/c1-17-12-13-21(18(2)14-17)27-24(29)16-31-25-20-10-6-7-11-22(20)26-23(28-25)15-30-19-8-4-3-5-9-19/h3-14H,15-16H2,1-2H3,(H,27,29)
InChIKeyBJINZHUENOUKFU-UHFFFAOYSA-N
XLogP5.56
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.55
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,4-dimethylphenyl)-2-(4-methylphthalazin-1-yl)sulfanylacetamide
CID 6401674
ethyl 2-[[2-(2-ethylquinazolin-4-yl)sulfanylacetyl]amino]benzoate
CID 3192182
2-(2-methylquinazolin-4-yl)sulfanyl-N-naphthalen-1-ylacetamide
CID 7145516
N-(2,4-dimethylphenyl)-2-[[4-methyl-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1151748
1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylethanone
CID 7421071
N-(2-methylphenyl)-2-(6-methyl-2-phenylquinazolin-4-yl)sulfanylacetamide
CID 3135640
N-(2,4-dimethylphenyl)-2-[(1-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide
CID 53082823
N-(2-chlorophenyl)-2-(2-methylquinazolin-4-yl)sulfanylacetamide
CID 7145483
N-(2-chloro-4-fluorophenyl)-2-(2-methylquinazolin-4-yl)sulfanylacetamide
CID 7145542
N-(2,3-dimethylphenyl)-2-[2-(4-methylphenyl)quinazolin-4-yl]sulfanylacetamide
CID 3166991
N-(4-bromo-2-fluorophenyl)-2-(2-methylquinazolin-4-yl)sulfanylacetamide
CID 7145540
N-[3-(3-methylphenoxy)propyl]-2-(2-methylquinazolin-4-yl)sulfanylacetamide
CID 112842061

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylacetamide?
The IUPAC name of N-(2,4-dimethylphenyl)-2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylacetamide (CID 43814932) is N-(2,4-dimethylphenyl)-2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylacetamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylacetamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylacetamide is Cc1ccc(NC(=O)CSc2nc(COc3ccccc3)nc3ccccc23)c(C)c1.
What is the InChIKey of N-(2,4-dimethylphenyl)-2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylacetamide?
The InChIKey is BJINZHUENOUKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O2S/c1-17-12-13-21(18(2)14-17)27-24(29)16-31-25-20-10-6-7-11-22(20)26-23(28-25)15-30-19-8-4-3-5-9-19/h3-14H,15-16H2,1-2H3,(H,27,29).
What are the key properties of N-(2,4-dimethylphenyl)-2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylacetamide?
N-(2,4-dimethylphenyl)-2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylacetamide has a molecular weight of 429.55 g/mol, XLogP of 5.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylacetamide is sourced from PubChem (CID 43814932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).