N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide

C17H19N3O3S — CID 3395682

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
SMILESCc1nc(SCC(=O)Nc2ccc3c(c2)OCCO3)nc(C)c1C
InChIInChI=1S/C17H19N3O3S/c1-10-11(2)18-17(19-12(10)3)24-9-16(21)20-13-4-5-14-15(8-13)23-7-6-22-14/h4-5,8H,6-7,9H2,1-3H3,(H,20,21)
InChIKeyPVASTVPNOBBBNP-UHFFFAOYSA-N
MW345.42 g/mol
LogP2.90
Rot. Bonds4

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide (PubChem CID 3395682) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
PubChem CID3395682
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
SMILESCc1nc(SCC(=O)Nc2ccc3c(c2)OCCO3)nc(C)c1C
InChIInChI=1S/C17H19N3O3S/c1-10-11(2)18-17(19-12(10)3)24-9-16(21)20-13-4-5-14-15(8-13)23-7-6-22-14/h4-5,8H,6-7,9H2,1-3H3,(H,20,21)
InChIKeyPVASTVPNOBBBNP-UHFFFAOYSA-N
XLogP2.90
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-methylphenyl)sulfanylacetamide
CID 892697
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
CID 8809820
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-(3,7,8-trimethylquinolin-2-yl)sulfanylacetamide
CID 1134561
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 2380584
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylquinolin-2-yl)sulfanylacetamide
CID 1186716
N-(9,10-dioxoanthracen-2-yl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
CID 43016274
2-(4-bromophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 2958672
2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 6404292
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetamide;hydrochloride
CID 45133479
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-quinolin-2-ylsulfanylacetamide
CID 1278676

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide (CID 3395682) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide is Cc1nc(SCC(=O)Nc2ccc3c(c2)OCCO3)nc(C)c1C.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide?
The InChIKey is PVASTVPNOBBBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3S/c1-10-11(2)18-17(19-12(10)3)24-9-16(21)20-13-4-5-14-15(8-13)23-7-6-22-14/h4-5,8H,6-7,9H2,1-3H3,(H,20,21).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide has a molecular weight of 345.42 g/mol, XLogP of 2.90, 4 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-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 3395682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).