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

C19H16N4O4S — CID 1267226

IUPACN-(6-cyano-1,3-benzodioxol-5-yl)-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]acetamide
SMILESCOCc1cc(C)nc(SCC(=O)Nc2cc3c(cc2C#N)OCO3)c1C#N
InChIInChI=1S/C19H16N4O4S/c1-11-3-13(8-25-2)14(7-21)19(22-11)28-9-18(24)23-15-5-17-16(26-10-27-17)4-12(15)6-20/h3-5H,8-10H2,1-2H3,(H,23,24)
InChIKeyMVMNUBKPALUZKS-UHFFFAOYSA-N
MW396.43 g/mol
LogP2.74
Rot. Bonds6

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

N-(6-cyano-1,3-benzodioxol-5-yl)-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]acetamide (PubChem CID 1267226) has the molecular formula C19H16N4O4S and a molecular weight of 396.43 g/mol. Its IUPAC name is N-(6-cyano-1,3-benzodioxol-5-yl)-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(6-cyano-1,3-benzodioxol-5-yl)-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]acetamide
PubChem CID1267226
Molecular FormulaC19H16N4O4S
Molecular Weight396.43 g/mol
Exact Mass396.09
IUPAC NameN-(6-cyano-1,3-benzodioxol-5-yl)-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]acetamide
SMILESCOCc1cc(C)nc(SCC(=O)Nc2cc3c(cc2C#N)OCO3)c1C#N
InChIInChI=1S/C19H16N4O4S/c1-11-3-13(8-25-2)14(7-21)19(22-11)28-9-18(24)23-15-5-17-16(26-10-27-17)4-12(15)6-20/h3-5H,8-10H2,1-2H3,(H,23,24)
InChIKeyMVMNUBKPALUZKS-UHFFFAOYSA-N
XLogP2.74
TPSA117.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(6-cyano-1,3-benzodioxol-5-yl)-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]acetamide?
The IUPAC name of N-(6-cyano-1,3-benzodioxol-5-yl)-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]acetamide (CID 1267226) is N-(6-cyano-1,3-benzodioxol-5-yl)-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]acetamide.
What is the SMILES notation for N-(6-cyano-1,3-benzodioxol-5-yl)-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]acetamide?
The canonical SMILES for N-(6-cyano-1,3-benzodioxol-5-yl)-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]acetamide is COCc1cc(C)nc(SCC(=O)Nc2cc3c(cc2C#N)OCO3)c1C#N.
What is the InChIKey of N-(6-cyano-1,3-benzodioxol-5-yl)-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]acetamide?
The InChIKey is MVMNUBKPALUZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O4S/c1-11-3-13(8-25-2)14(7-21)19(22-11)28-9-18(24)23-15-5-17-16(26-10-27-17)4-12(15)6-20/h3-5H,8-10H2,1-2H3,(H,23,24).
What are the key properties of N-(6-cyano-1,3-benzodioxol-5-yl)-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]acetamide?
N-(6-cyano-1,3-benzodioxol-5-yl)-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]acetamide has a molecular weight of 396.43 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-cyano-1,3-benzodioxol-5-yl)-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]acetamide is sourced from PubChem (CID 1267226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).