3-(N-acetyl-4-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)propanamide

C16H19N3O4S — CID 113135059

IUPAC3-(N-acetyl-4-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)propanamide
SMILESCC(=O)N(CCC(=O)NC1CCS(=O)(=O)C1)c1ccc(C#N)cc1
InChIInChI=1S/C16H19N3O4S/c1-12(20)19(15-4-2-13(10-17)3-5-15)8-6-16(21)18-14-7-9-24(22,23)11-14/h2-5,14H,6-9,11H2,1H3,(H,18,21)
InChIKeyAFSXCRJDELFDHA-UHFFFAOYSA-N
MW349.41 g/mol
LogP0.60
Rot. Bonds5

About 3-(N-acetyl-4-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)propanamide

3-(N-acetyl-4-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)propanamide (PubChem CID 113135059) has the molecular formula C16H19N3O4S and a molecular weight of 349.41 g/mol. Its IUPAC name is 3-(N-acetyl-4-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)propanamide.

Molecular Properties

Compound Name3-(N-acetyl-4-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)propanamide
PubChem CID113135059
Molecular FormulaC16H19N3O4S
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC Name3-(N-acetyl-4-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)propanamide
SMILESCC(=O)N(CCC(=O)NC1CCS(=O)(=O)C1)c1ccc(C#N)cc1
InChIInChI=1S/C16H19N3O4S/c1-12(20)19(15-4-2-13(10-17)3-5-15)8-6-16(21)18-14-7-9-24(22,23)11-14/h2-5,14H,6-9,11H2,1H3,(H,18,21)
InChIKeyAFSXCRJDELFDHA-UHFFFAOYSA-N
XLogP0.60
TPSA107.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(N-acetyl-4-tert-butylanilino)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 113126548
3-(N,3-diacetylanilino)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 113130668
3-(N-acetyl-3-methoxyanilino)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 113128918
3-(N-acetyl-2-fluoroanilino)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 113126678
2-(N-acetyl-4-chloroanilino)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 113171522
3-(N-acetyl-2,3,4-trifluoroanilino)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 113135238
2-[N-acetyl-4-(trifluoromethyl)anilino]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 113175285
4-cyano-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 7123831
4-cyano-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 7123830
3-[acetyl(benzyl)amino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 113118228
N-(1,1-dioxothiolan-3-yl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propanamide
CID 109026291
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate
CID 7842944

Frequently Asked Questions

What is the IUPAC name of 3-(N-acetyl-4-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)propanamide?
The IUPAC name of 3-(N-acetyl-4-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)propanamide (CID 113135059) is 3-(N-acetyl-4-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)propanamide.
What is the SMILES notation for 3-(N-acetyl-4-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)propanamide?
The canonical SMILES for 3-(N-acetyl-4-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)propanamide is CC(=O)N(CCC(=O)NC1CCS(=O)(=O)C1)c1ccc(C#N)cc1.
What is the InChIKey of 3-(N-acetyl-4-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)propanamide?
The InChIKey is AFSXCRJDELFDHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4S/c1-12(20)19(15-4-2-13(10-17)3-5-15)8-6-16(21)18-14-7-9-24(22,23)11-14/h2-5,14H,6-9,11H2,1H3,(H,18,21).
What are the key properties of 3-(N-acetyl-4-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)propanamide?
3-(N-acetyl-4-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)propanamide has a molecular weight of 349.41 g/mol, XLogP of 0.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-acetyl-4-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)propanamide is sourced from PubChem (CID 113135059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).