N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(6-methyl-2-phenylquinazolin-4-yl)sulfanylacetamide

C25H21N3O3S — CID 1155973

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(6-methyl-2-phenylquinazolin-4-yl)sulfanylacetamide
SMILESCc1ccc2nc(-c3ccccc3)nc(SCC(=O)Nc3ccc4c(c3)OCCO4)c2c1
InChIInChI=1S/C25H21N3O3S/c1-16-7-9-20-19(13-16)25(28-24(27-20)17-5-3-2-4-6-17)32-15-23(29)26-18-8-10-21-22(14-18)31-12-11-30-21/h2-10,13-14H,11-12,15H2,1H3,(H,26,29)
InChIKeyLOMYPAIMZBSPMX-UHFFFAOYSA-N
MW443.53 g/mol
LogP5.11
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(6-methyl-2-phenylquinazolin-4-yl)sulfanylacetamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(6-methyl-2-phenylquinazolin-4-yl)sulfanylacetamide (PubChem CID 1155973) has the molecular formula C25H21N3O3S and a molecular weight of 443.53 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(6-methyl-2-phenylquinazolin-4-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(6-methyl-2-phenylquinazolin-4-yl)sulfanylacetamide
PubChem CID1155973
Molecular FormulaC25H21N3O3S
Molecular Weight443.53 g/mol
Exact Mass443.13
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(6-methyl-2-phenylquinazolin-4-yl)sulfanylacetamide
SMILESCc1ccc2nc(-c3ccccc3)nc(SCC(=O)Nc3ccc4c(c3)OCCO4)c2c1
InChIInChI=1S/C25H21N3O3S/c1-16-7-9-20-19(13-16)25(28-24(27-20)17-5-3-2-4-6-17)32-15-23(29)26-18-8-10-21-22(14-18)31-12-11-30-21/h2-10,13-14H,11-12,15H2,1H3,(H,26,29)
InChIKeyLOMYPAIMZBSPMX-UHFFFAOYSA-N
XLogP5.11
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.53
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(6-methyl-2-phenylquinazolin-4-yl)sulfanyl-N-(2,4,6-trimethylphenyl)acetamide
CID 3135641
N-(2-methylphenyl)-2-(6-methyl-2-phenylquinazolin-4-yl)sulfanylacetamide
CID 3135640
2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanyl-N-(3-methylphenyl)acetamide
CID 1129852
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetamide
CID 8730126
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylquinolin-2-yl)sulfanylacetamide
CID 1186716
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide;hydrochloride
CID 163326111
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)sulfanylacetamide
CID 892697
N-(3-chloro-4-methylphenyl)-2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanylacetamide
CID 3136401
N-(1,3-benzodioxol-5-yl)-2-[[2-(4-methylphenyl)-5-phenyl-1H-imidazol-4-yl]sulfanyl]acetamide
CID 20852129
2-[2-(4-fluorophenyl)-7-methylquinazolin-4-yl]sulfanyl-N-phenylacetamide
CID 1459615
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methylphenyl)sulfanylacetamide
CID 8701867
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(4-fluorophenyl)-2-phenyl-1H-imidazol-4-yl]sulfanyl]acetamide
CID 20852143

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(6-methyl-2-phenylquinazolin-4-yl)sulfanylacetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(6-methyl-2-phenylquinazolin-4-yl)sulfanylacetamide (CID 1155973) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(6-methyl-2-phenylquinazolin-4-yl)sulfanylacetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(6-methyl-2-phenylquinazolin-4-yl)sulfanylacetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(6-methyl-2-phenylquinazolin-4-yl)sulfanylacetamide is Cc1ccc2nc(-c3ccccc3)nc(SCC(=O)Nc3ccc4c(c3)OCCO4)c2c1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(6-methyl-2-phenylquinazolin-4-yl)sulfanylacetamide?
The InChIKey is LOMYPAIMZBSPMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O3S/c1-16-7-9-20-19(13-16)25(28-24(27-20)17-5-3-2-4-6-17)32-15-23(29)26-18-8-10-21-22(14-18)31-12-11-30-21/h2-10,13-14H,11-12,15H2,1H3,(H,26,29).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(6-methyl-2-phenylquinazolin-4-yl)sulfanylacetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(6-methyl-2-phenylquinazolin-4-yl)sulfanylacetamide has a molecular weight of 443.53 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(6-methyl-2-phenylquinazolin-4-yl)sulfanylacetamide is sourced from PubChem (CID 1155973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).