2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

C18H17N3O3S — CID 2380584

IUPAC2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILESCc1cc(C)c(C#N)c(SCC(=O)Nc2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C18H17N3O3S/c1-11-7-12(2)20-18(14(11)9-19)25-10-17(22)21-13-3-4-15-16(8-13)24-6-5-23-15/h3-4,7-8H,5-6,10H2,1-2H3,(H,21,22)
InChIKeyHIFPYQYAKDGOGN-UHFFFAOYSA-N
MW355.42 g/mol
LogP3.07
Rot. Bonds4

About 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (PubChem CID 2380584) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.

Molecular Properties

Compound Name2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
PubChem CID2380584
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Name2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILESCc1cc(C)c(C#N)c(SCC(=O)Nc2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C18H17N3O3S/c1-11-7-12(2)20-18(14(11)9-19)25-10-17(22)21-13-3-4-15-16(8-13)24-6-5-23-15/h3-4,7-8H,5-6,10H2,1-2H3,(H,21,22)
InChIKeyHIFPYQYAKDGOGN-UHFFFAOYSA-N
XLogP3.07
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide with MolForge

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Related Compounds

2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 2959185
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 31235022
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]acetamide
CID 24557148
4-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoic acid
CID 2393766
N-(4-acetylphenyl)-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetamide
CID 609573
methyl 4-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoate
CID 1117459
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(3-iodophenyl)acetamide
CID 41432808
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,7,8-trimethylquinolin-2-yl)sulfanylacetamide
CID 1134561
2-(3-cyano-6,7-dimethoxyquinolin-2-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 43812567
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetamide
CID 29407449
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(6-methyl-2-pyridinyl)acetamide
CID 690403
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
CID 3395682

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The IUPAC name of 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (CID 2380584) is 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.
What is the SMILES notation for 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The canonical SMILES for 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is Cc1cc(C)c(C#N)c(SCC(=O)Nc2ccc3c(c2)OCCO3)n1.
What is the InChIKey of 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The InChIKey is HIFPYQYAKDGOGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-11-7-12(2)20-18(14(11)9-19)25-10-17(22)21-13-3-4-15-16(8-13)24-6-5-23-15/h3-4,7-8H,5-6,10H2,1-2H3,(H,21,22).
What are the key properties of 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide has a molecular weight of 355.42 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is sourced from PubChem (CID 2380584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).