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

C19H17N3O4S — CID 29407449

IUPACN-(6-acetyl-1,3-benzodioxol-5-yl)-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetamide
SMILESCC(=O)c1cc2c(cc1NC(=O)CSc1nc(C)cc(C)c1C#N)OCO2
InChIInChI=1S/C19H17N3O4S/c1-10-4-11(2)21-19(14(10)7-20)27-8-18(24)22-15-6-17-16(25-9-26-17)5-13(15)12(3)23/h4-6H,8-9H2,1-3H3,(H,22,24)
InChIKeyVBFACASXWZJURZ-UHFFFAOYSA-N
MW383.43 g/mol
LogP3.23
Rot. Bonds5

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

N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetamide (PubChem CID 29407449) has the molecular formula C19H17N3O4S and a molecular weight of 383.43 g/mol. Its IUPAC name is N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(6-acetyl-1,3-benzodioxol-5-yl)-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetamide
PubChem CID29407449
Molecular FormulaC19H17N3O4S
Molecular Weight383.43 g/mol
Exact Mass383.09
IUPAC NameN-(6-acetyl-1,3-benzodioxol-5-yl)-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetamide
SMILESCC(=O)c1cc2c(cc1NC(=O)CSc1nc(C)cc(C)c1C#N)OCO2
InChIInChI=1S/C19H17N3O4S/c1-10-4-11(2)21-19(14(10)7-20)27-8-18(24)22-15-6-17-16(25-9-26-17)5-13(15)12(3)23/h4-6H,8-9H2,1-3H3,(H,22,24)
InChIKeyVBFACASXWZJURZ-UHFFFAOYSA-N
XLogP3.23
TPSA101.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 2380584
N-(4-acetylphenyl)-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetamide
CID 609573
2-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoate
CID 4106841
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(6-methyl-2-pyridinyl)acetamide
CID 690403
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2H-triazol-4-ylsulfanyl)acetamide
CID 6498500
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 7557553
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 41481501
4-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoic acid
CID 2393766
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 31235022
2-[[2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetyl]amino]-N-(1,3-benzodioxol-5-yl)benzamide
CID 17440334
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide
CID 18130905
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 40552208

Frequently Asked Questions

What is the IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetamide?
The IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetamide (CID 29407449) is N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetamide.
What is the SMILES notation for N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetamide?
The canonical SMILES for N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetamide is CC(=O)c1cc2c(cc1NC(=O)CSc1nc(C)cc(C)c1C#N)OCO2.
What is the InChIKey of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetamide?
The InChIKey is VBFACASXWZJURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4S/c1-10-4-11(2)21-19(14(10)7-20)27-8-18(24)22-15-6-17-16(25-9-26-17)5-13(15)12(3)23/h4-6H,8-9H2,1-3H3,(H,22,24).
What are the key properties of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetamide?
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetamide has a molecular weight of 383.43 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetamide is sourced from PubChem (CID 29407449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).