N-(1,3-benzodioxol-5-ylmethyl)-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetamide

C19H18N4O4S — CID 8679246

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetamide
SMILESCC1(C)C(C#N)=C(SCC(=O)NCc2ccc3c(c2)OCO3)NC(=O)[C@H]1C#N
InChIInChI=1S/C19H18N4O4S/c1-19(2)12(6-20)17(25)23-18(13(19)7-21)28-9-16(24)22-8-11-3-4-14-15(5-11)27-10-26-14/h3-5,12H,8-10H2,1-2H3,(H,22,24)(H,23,25)/t12-/m1/s1
InChIKeyRKAZNENZIQDHIF-GFCCVEGCSA-N
MW398.44 g/mol
LogP1.80
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetamide (PubChem CID 8679246) has the molecular formula C19H18N4O4S and a molecular weight of 398.44 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetamide
PubChem CID8679246
Molecular FormulaC19H18N4O4S
Molecular Weight398.44 g/mol
Exact Mass398.10
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetamide
SMILESCC1(C)C(C#N)=C(SCC(=O)NCc2ccc3c(c2)OCO3)NC(=O)[C@H]1C#N
InChIInChI=1S/C19H18N4O4S/c1-19(2)12(6-20)17(25)23-18(13(19)7-21)28-9-16(24)22-8-11-3-4-14-15(5-11)27-10-26-14/h3-5,12H,8-10H2,1-2H3,(H,22,24)(H,23,25)/t12-/m1/s1
InChIKeyRKAZNENZIQDHIF-GFCCVEGCSA-N
XLogP1.80
TPSA124.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(3S)-6-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanyl]-4,4-dimethyl-2-oxo-1,3-dihydropyridine-3,5-dicarbonitrile
CID 40939319
(2R)-N-(1,3-benzodioxol-5-yl)-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]propanamide
CID 7637123
N'-[2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetyl]benzohydrazide
CID 7613983
N-(1,3-benzodioxol-5-ylmethyl)-2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylacetamide
CID 42739340
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetamide
CID 661987
N-(1,3-benzodioxol-5-ylmethyl)-2-[(7-cyano-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 6499511
2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]-N-[(2S)-6-methylheptan-2-yl]acetamide
CID 8807074
N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-oxo-1,2,4-triazinan-3-yl)sulfanyl]acetamide
CID 78453382
N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 21373823
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyanopiperidin-1-yl)acetamide
CID 171701277
N-(1,3-benzodioxol-5-ylmethyl)-3-cyanobutanamide
CID 82118419
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 2812444

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetamide (CID 8679246) is N-(1,3-benzodioxol-5-ylmethyl)-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetamide is CC1(C)C(C#N)=C(SCC(=O)NCc2ccc3c(c2)OCO3)NC(=O)[C@H]1C#N.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetamide?
The InChIKey is RKAZNENZIQDHIF-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H18N4O4S/c1-19(2)12(6-20)17(25)23-18(13(19)7-21)28-9-16(24)22-8-11-3-4-14-15(5-11)27-10-26-14/h3-5,12H,8-10H2,1-2H3,(H,22,24)(H,23,25)/t12-/m1/s1.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetamide has a molecular weight of 398.44 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetamide is sourced from PubChem (CID 8679246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).