3-[acetyl(benzyl)amino]-N-(1,1-dioxothiolan-3-yl)propanamide

C16H22N2O4S — CID 113118228

IUPAC3-[acetyl(benzyl)amino]-N-(1,1-dioxothiolan-3-yl)propanamide
SMILESCC(=O)N(CCC(=O)NC1CCS(=O)(=O)C1)Cc1ccccc1
InChIInChI=1S/C16H22N2O4S/c1-13(19)18(11-14-5-3-2-4-6-14)9-7-16(20)17-15-8-10-23(21,22)12-15/h2-6,15H,7-12H2,1H3,(H,17,20)
InChIKeyCZESSHGJIAJWEQ-UHFFFAOYSA-N
MW338.43 g/mol
LogP0.73
Rot. Bonds6

About 3-[acetyl(benzyl)amino]-N-(1,1-dioxothiolan-3-yl)propanamide

3-[acetyl(benzyl)amino]-N-(1,1-dioxothiolan-3-yl)propanamide (PubChem CID 113118228) has the molecular formula C16H22N2O4S and a molecular weight of 338.43 g/mol. Its IUPAC name is 3-[acetyl(benzyl)amino]-N-(1,1-dioxothiolan-3-yl)propanamide.

Molecular Properties

Compound Name3-[acetyl(benzyl)amino]-N-(1,1-dioxothiolan-3-yl)propanamide
PubChem CID113118228
Molecular FormulaC16H22N2O4S
Molecular Weight338.43 g/mol
Exact Mass338.13
IUPAC Name3-[acetyl(benzyl)amino]-N-(1,1-dioxothiolan-3-yl)propanamide
SMILESCC(=O)N(CCC(=O)NC1CCS(=O)(=O)C1)Cc1ccccc1
InChIInChI=1S/C16H22N2O4S/c1-13(19)18(11-14-5-3-2-4-6-14)9-7-16(20)17-15-8-10-23(21,22)12-15/h2-6,15H,7-12H2,1H3,(H,17,20)
InChIKeyCZESSHGJIAJWEQ-UHFFFAOYSA-N
XLogP0.73
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[acetyl-[(2-methoxyphenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 113119754
3-[acetyl-[2-(4-fluorophenyl)ethyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 113121103
4-[3-[acetyl(benzyl)amino]propanoylamino]cyclohexane-1-carboxylic acid
CID 119229266
N-[(3S)-1,1-dioxothiolan-3-yl]-2-phenylacetamide
CID 40569648
2-(dibenzylamino)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 51140167
3-(N-acetyl-2-fluoroanilino)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 113126678
3-[acetyl(benzyl)amino]-N-[(3S)-1-methylpiperidin-3-yl]propanamide
CID 96523044
3-[acetyl(3-methoxypropyl)amino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 113117111
3-[[[benzyl(methyl)amino]-(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 110950900
(2S)-2-[benzyl(methyl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide
CID 51684158
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

Frequently Asked Questions

What is the IUPAC name of 3-[acetyl(benzyl)amino]-N-(1,1-dioxothiolan-3-yl)propanamide?
The IUPAC name of 3-[acetyl(benzyl)amino]-N-(1,1-dioxothiolan-3-yl)propanamide (CID 113118228) is 3-[acetyl(benzyl)amino]-N-(1,1-dioxothiolan-3-yl)propanamide.
What is the SMILES notation for 3-[acetyl(benzyl)amino]-N-(1,1-dioxothiolan-3-yl)propanamide?
The canonical SMILES for 3-[acetyl(benzyl)amino]-N-(1,1-dioxothiolan-3-yl)propanamide is CC(=O)N(CCC(=O)NC1CCS(=O)(=O)C1)Cc1ccccc1.
What is the InChIKey of 3-[acetyl(benzyl)amino]-N-(1,1-dioxothiolan-3-yl)propanamide?
The InChIKey is CZESSHGJIAJWEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4S/c1-13(19)18(11-14-5-3-2-4-6-14)9-7-16(20)17-15-8-10-23(21,22)12-15/h2-6,15H,7-12H2,1H3,(H,17,20).
What are the key properties of 3-[acetyl(benzyl)amino]-N-(1,1-dioxothiolan-3-yl)propanamide?
3-[acetyl(benzyl)amino]-N-(1,1-dioxothiolan-3-yl)propanamide has a molecular weight of 338.43 g/mol, XLogP of 0.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[acetyl(benzyl)amino]-N-(1,1-dioxothiolan-3-yl)propanamide is sourced from PubChem (CID 113118228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).