3-(N-acetyl-3-methoxyanilino)-N-(1,1-dioxothiolan-3-yl)propanamide

C16H22N2O5S — CID 113128918

IUPAC3-(N-acetyl-3-methoxyanilino)-N-(1,1-dioxothiolan-3-yl)propanamide
SMILESCOc1cccc(N(CCC(=O)NC2CCS(=O)(=O)C2)C(C)=O)c1
InChIInChI=1S/C16H22N2O5S/c1-12(19)18(14-4-3-5-15(10-14)23-2)8-6-16(20)17-13-7-9-24(21,22)11-13/h3-5,10,13H,6-9,11H2,1-2H3,(H,17,20)
InChIKeyHZJGQKBHMWIMDO-UHFFFAOYSA-N
MW354.43 g/mol
LogP0.74
Rot. Bonds6

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

3-(N-acetyl-3-methoxyanilino)-N-(1,1-dioxothiolan-3-yl)propanamide (PubChem CID 113128918) has the molecular formula C16H22N2O5S and a molecular weight of 354.43 g/mol. Its IUPAC name is 3-(N-acetyl-3-methoxyanilino)-N-(1,1-dioxothiolan-3-yl)propanamide.

Molecular Properties

Compound Name3-(N-acetyl-3-methoxyanilino)-N-(1,1-dioxothiolan-3-yl)propanamide
PubChem CID113128918
Molecular FormulaC16H22N2O5S
Molecular Weight354.43 g/mol
Exact Mass354.12
IUPAC Name3-(N-acetyl-3-methoxyanilino)-N-(1,1-dioxothiolan-3-yl)propanamide
SMILESCOc1cccc(N(CCC(=O)NC2CCS(=O)(=O)C2)C(C)=O)c1
InChIInChI=1S/C16H22N2O5S/c1-12(19)18(14-4-3-5-15(10-14)23-2)8-6-16(20)17-13-7-9-24(21,22)11-13/h3-5,10,13H,6-9,11H2,1-2H3,(H,17,20)
InChIKeyHZJGQKBHMWIMDO-UHFFFAOYSA-N
XLogP0.74
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(N,3-diacetylanilino)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 113130668
3-(N-acetyl-3-methoxyanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide
CID 113128927
3-(N-acetyl-4-tert-butylanilino)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 113126548
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-methoxyphenoxy)acetamide
CID 7090744
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
2-(N-acetyl-3-methoxyanilino)-N-cycloheptylacetamide
CID 113173369
3-[acetyl-[(2-methoxyphenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 113119754
N-[2-(cyclopropylcarbamoylamino)ethyl]-N-(3-methoxyphenyl)acetamide
CID 113060593
3-(N-acetyl-3-methoxyanilino)-N-(2-methylpropyl)propanamide
CID 113128873
3-(N-acetyl-3-methoxyanilino)-N-(2,6-dichlorophenyl)propanamide
CID 113129028
3-[acetyl(benzyl)amino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 113118228

Frequently Asked Questions

What is the IUPAC name of 3-(N-acetyl-3-methoxyanilino)-N-(1,1-dioxothiolan-3-yl)propanamide?
The IUPAC name of 3-(N-acetyl-3-methoxyanilino)-N-(1,1-dioxothiolan-3-yl)propanamide (CID 113128918) is 3-(N-acetyl-3-methoxyanilino)-N-(1,1-dioxothiolan-3-yl)propanamide.
What is the SMILES notation for 3-(N-acetyl-3-methoxyanilino)-N-(1,1-dioxothiolan-3-yl)propanamide?
The canonical SMILES for 3-(N-acetyl-3-methoxyanilino)-N-(1,1-dioxothiolan-3-yl)propanamide is COc1cccc(N(CCC(=O)NC2CCS(=O)(=O)C2)C(C)=O)c1.
What is the InChIKey of 3-(N-acetyl-3-methoxyanilino)-N-(1,1-dioxothiolan-3-yl)propanamide?
The InChIKey is HZJGQKBHMWIMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5S/c1-12(19)18(14-4-3-5-15(10-14)23-2)8-6-16(20)17-13-7-9-24(21,22)11-13/h3-5,10,13H,6-9,11H2,1-2H3,(H,17,20).
What are the key properties of 3-(N-acetyl-3-methoxyanilino)-N-(1,1-dioxothiolan-3-yl)propanamide?
3-(N-acetyl-3-methoxyanilino)-N-(1,1-dioxothiolan-3-yl)propanamide has a molecular weight of 354.43 g/mol, XLogP of 0.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-acetyl-3-methoxyanilino)-N-(1,1-dioxothiolan-3-yl)propanamide is sourced from PubChem (CID 113128918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).