3-(N,3-diacetylanilino)-N-(1,1-dioxothiolan-3-yl)propanamide

C17H22N2O5S — CID 113130668

IUPAC3-(N,3-diacetylanilino)-N-(1,1-dioxothiolan-3-yl)propanamide
SMILESCC(=O)c1cccc(N(CCC(=O)NC2CCS(=O)(=O)C2)C(C)=O)c1
InChIInChI=1S/C17H22N2O5S/c1-12(20)14-4-3-5-16(10-14)19(13(2)21)8-6-17(22)18-15-7-9-25(23,24)11-15/h3-5,10,15H,6-9,11H2,1-2H3,(H,18,22)
InChIKeyNOKGQOIPIOBJJG-UHFFFAOYSA-N
MW366.44 g/mol
LogP0.94
Rot. Bonds6

About 3-(N,3-diacetylanilino)-N-(1,1-dioxothiolan-3-yl)propanamide

3-(N,3-diacetylanilino)-N-(1,1-dioxothiolan-3-yl)propanamide (PubChem CID 113130668) has the molecular formula C17H22N2O5S and a molecular weight of 366.44 g/mol. Its IUPAC name is 3-(N,3-diacetylanilino)-N-(1,1-dioxothiolan-3-yl)propanamide.

Molecular Properties

Compound Name3-(N,3-diacetylanilino)-N-(1,1-dioxothiolan-3-yl)propanamide
PubChem CID113130668
Molecular FormulaC17H22N2O5S
Molecular Weight366.44 g/mol
Exact Mass366.12
IUPAC Name3-(N,3-diacetylanilino)-N-(1,1-dioxothiolan-3-yl)propanamide
SMILESCC(=O)c1cccc(N(CCC(=O)NC2CCS(=O)(=O)C2)C(C)=O)c1
InChIInChI=1S/C17H22N2O5S/c1-12(20)14-4-3-5-16(10-14)19(13(2)21)8-6-17(22)18-15-7-9-25(23,24)11-15/h3-5,10,15H,6-9,11H2,1-2H3,(H,18,22)
InChIKeyNOKGQOIPIOBJJG-UHFFFAOYSA-N
XLogP0.94
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(N-acetyl-3-methoxyanilino)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 113128918
3-(N-acetyl-4-tert-butylanilino)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 113126548
3-(N-acetyl-4-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 113135059
3-(N-acetyl-2-fluoroanilino)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 113126678
3-[acetyl(benzyl)amino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 113118228
3-(N-acetyl-2,3,4-trifluoroanilino)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 113135238
N-cyclohexyl-2-(N,3-diacetylanilino)acetamide
CID 113175380
3-(dimethylamino)-N-(1,1-dioxothiolan-3-yl)benzamide
CID 51240308
3-[benzyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)benzamide
CID 110355698
N-(3-acetylphenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]acetamide
CID 51718598
N-(1,1-dioxothiolan-3-yl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propanamide
CID 109026291
2-(N-acetyl-4-chloroanilino)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 113171522

Frequently Asked Questions

What is the IUPAC name of 3-(N,3-diacetylanilino)-N-(1,1-dioxothiolan-3-yl)propanamide?
The IUPAC name of 3-(N,3-diacetylanilino)-N-(1,1-dioxothiolan-3-yl)propanamide (CID 113130668) is 3-(N,3-diacetylanilino)-N-(1,1-dioxothiolan-3-yl)propanamide.
What is the SMILES notation for 3-(N,3-diacetylanilino)-N-(1,1-dioxothiolan-3-yl)propanamide?
The canonical SMILES for 3-(N,3-diacetylanilino)-N-(1,1-dioxothiolan-3-yl)propanamide is CC(=O)c1cccc(N(CCC(=O)NC2CCS(=O)(=O)C2)C(C)=O)c1.
What is the InChIKey of 3-(N,3-diacetylanilino)-N-(1,1-dioxothiolan-3-yl)propanamide?
The InChIKey is NOKGQOIPIOBJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O5S/c1-12(20)14-4-3-5-16(10-14)19(13(2)21)8-6-17(22)18-15-7-9-25(23,24)11-15/h3-5,10,15H,6-9,11H2,1-2H3,(H,18,22).
What are the key properties of 3-(N,3-diacetylanilino)-N-(1,1-dioxothiolan-3-yl)propanamide?
3-(N,3-diacetylanilino)-N-(1,1-dioxothiolan-3-yl)propanamide has a molecular weight of 366.44 g/mol, XLogP of 0.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N,3-diacetylanilino)-N-(1,1-dioxothiolan-3-yl)propanamide is sourced from PubChem (CID 113130668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).