3-[acetyl-[(2-methoxyphenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide

C17H24N2O5S — CID 113119754

IUPAC3-[acetyl-[(2-methoxyphenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
SMILESCOc1ccccc1CN(CCC(=O)NC1CCS(=O)(=O)C1)C(C)=O
InChIInChI=1S/C17H24N2O5S/c1-13(20)19(11-14-5-3-4-6-16(14)24-2)9-7-17(21)18-15-8-10-25(22,23)12-15/h3-6,15H,7-12H2,1-2H3,(H,18,21)
InChIKeyBIUHTLFSUIUGPM-UHFFFAOYSA-N
MW368.46 g/mol
LogP0.74
Rot. Bonds7

About 3-[acetyl-[(2-methoxyphenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide

3-[acetyl-[(2-methoxyphenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide (PubChem CID 113119754) has the molecular formula C17H24N2O5S and a molecular weight of 368.46 g/mol. Its IUPAC name is 3-[acetyl-[(2-methoxyphenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide.

Molecular Properties

Compound Name3-[acetyl-[(2-methoxyphenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
PubChem CID113119754
Molecular FormulaC17H24N2O5S
Molecular Weight368.46 g/mol
Exact Mass368.14
IUPAC Name3-[acetyl-[(2-methoxyphenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
SMILESCOc1ccccc1CN(CCC(=O)NC1CCS(=O)(=O)C1)C(C)=O
InChIInChI=1S/C17H24N2O5S/c1-13(20)19(11-14-5-3-4-6-16(14)24-2)9-7-17(21)18-15-8-10-25(22,23)12-15/h3-6,15H,7-12H2,1-2H3,(H,18,21)
InChIKeyBIUHTLFSUIUGPM-UHFFFAOYSA-N
XLogP0.74
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[acetyl(benzyl)amino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 113118228
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 7871037
3-[acetyl-[2-(4-fluorophenyl)ethyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 113121103
3-[acetyl(3-methoxypropyl)amino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 113117111
2-[acetyl-[(2-methoxyphenyl)methyl]amino]-N-cycloheptylacetamide
CID 113162917
2-[acetyl-[(3,4-dimethoxyphenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 113165584
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
1-[(3S)-1,1-dioxothiolan-3-yl]-3-[2-(2-methoxyphenyl)ethyl]urea
CID 94017520
3-[acetyl-[2-(2-methoxyphenyl)ethyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
CID 113121253
3-[acetyl-[(2-methoxyphenyl)methyl]amino]-N-(2-fluorophenyl)propanamide
CID 113119801
3-[acetyl-[(2-methoxyphenyl)methyl]amino]-N-(3,5-dimethylphenyl)propanamide
CID 113119787

Frequently Asked Questions

What is the IUPAC name of 3-[acetyl-[(2-methoxyphenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide?
The IUPAC name of 3-[acetyl-[(2-methoxyphenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide (CID 113119754) is 3-[acetyl-[(2-methoxyphenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide.
What is the SMILES notation for 3-[acetyl-[(2-methoxyphenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide?
The canonical SMILES for 3-[acetyl-[(2-methoxyphenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide is COc1ccccc1CN(CCC(=O)NC1CCS(=O)(=O)C1)C(C)=O.
What is the InChIKey of 3-[acetyl-[(2-methoxyphenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide?
The InChIKey is BIUHTLFSUIUGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O5S/c1-13(20)19(11-14-5-3-4-6-16(14)24-2)9-7-17(21)18-15-8-10-25(22,23)12-15/h3-6,15H,7-12H2,1-2H3,(H,18,21).
What are the key properties of 3-[acetyl-[(2-methoxyphenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide?
3-[acetyl-[(2-methoxyphenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide has a molecular weight of 368.46 g/mol, XLogP of 0.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[acetyl-[(2-methoxyphenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide is sourced from PubChem (CID 113119754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).