N-(1,3-benzodioxol-5-yl)-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]acetamide

C18H17N3O4S — CID 1088698

IUPACN-(1,3-benzodioxol-5-yl)-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]acetamide
SMILESCOCc1cc(C)nc(SCC(=O)Nc2ccc3c(c2)OCO3)c1C#N
InChIInChI=1S/C18H17N3O4S/c1-11-5-12(8-23-2)14(7-19)18(20-11)26-9-17(22)21-13-3-4-15-16(6-13)25-10-24-15/h3-6H,8-10H2,1-2H3,(H,21,22)
InChIKeyRWXCJSFTNPIDMU-UHFFFAOYSA-N
MW371.42 g/mol
LogP2.87
Rot. Bonds6

About N-(1,3-benzodioxol-5-yl)-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]acetamide

N-(1,3-benzodioxol-5-yl)-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]acetamide (PubChem CID 1088698) has the molecular formula C18H17N3O4S and a molecular weight of 371.42 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]acetamide
PubChem CID1088698
Molecular FormulaC18H17N3O4S
Molecular Weight371.42 g/mol
Exact Mass371.09
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]acetamide
SMILESCOCc1cc(C)nc(SCC(=O)Nc2ccc3c(c2)OCO3)c1C#N
InChIInChI=1S/C18H17N3O4S/c1-11-5-12(8-23-2)14(7-19)18(20-11)26-9-17(22)21-13-3-4-15-16(6-13)25-10-24-15/h3-6H,8-10H2,1-2H3,(H,21,22)
InChIKeyRWXCJSFTNPIDMU-UHFFFAOYSA-N
XLogP2.87
TPSA93.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(1,3-benzodioxol-5-yl)-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]acetamide with MolForge

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Related Compounds

2-[(3-cyano-6-methyl-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
CID 1086288
N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]acetamide
CID 664621
N-(6-cyano-1,3-benzodioxol-5-yl)-2-{[3-cyano-4-(methoxymethyl)-6-methylpyridin-2-yl]thio}acetamide
CID 1267226
N-(Benzo[d][1,3]dioxol-5-yl)-2-((3-cyano-4,6-dimethylpyridin-2-yl)thio)acetamide
CID 1537239
Ethyl 2-[6-(1,3-benzodioxol-5-yl)-3-cyanopyridin-2-yl]sulfanylacetate
CID 660388
N-(1,3-benzodioxol-5-yl)-2-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetamide
CID 661763
2-[(1,3-Benzodioxol-5-ylmethyl)thio]-4,6-dimethylnicotinonitrile
CID 976746
2-[3-cyano-4-(methoxymethyl)-6-methylpyridin-2-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 2959185
N-Benzo[1,3]dioxol-5-yl-2-(3-cyano-5,8-dimethyl-quinolin-2-ylsulfanyl)-acetamide
CID 1450193
N-(2H-1,3-Benzodioxol-5-YL)-2-({3-[(2-methoxyphenyl)methyl]quinoxalin-2-YL}sulfanyl)acetamide
CID 16030335
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetamide
CID 661987
N-Benzo[1,3]dioxol-5-yl-2-(3-cyano-5,7-dimethyl-quinolin-2-ylsulfanyl)-acetamide
CID 1450278

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]acetamide (CID 1088698) is N-(1,3-benzodioxol-5-yl)-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]acetamide is COCc1cc(C)nc(SCC(=O)Nc2ccc3c(c2)OCO3)c1C#N.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]acetamide?
The InChIKey is RWXCJSFTNPIDMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4S/c1-11-5-12(8-23-2)14(7-19)18(20-11)26-9-17(22)21-13-3-4-15-16(6-13)25-10-24-15/h3-6H,8-10H2,1-2H3,(H,21,22).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]acetamide has a molecular weight of 371.42 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]acetamide is sourced from PubChem (CID 1088698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).