3-amino-N-(1,1-dioxothiolan-3-yl)-3-phenyl-N-prop-2-enylpropanamide

C16H22N2O3S — CID 119950451

IUPAC3-amino-N-(1,1-dioxothiolan-3-yl)-3-phenyl-N-prop-2-enylpropanamide
SMILESC=CCN(C(=O)CC(N)c1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H22N2O3S/c1-2-9-18(14-8-10-22(20,21)12-14)16(19)11-15(17)13-6-4-3-5-7-13/h2-7,14-15H,1,8-12,17H2
InChIKeyBTAJRPOAZFUAEC-UHFFFAOYSA-N
MW322.43 g/mol
LogP1.28
Rot. Bonds6

About 3-amino-N-(1,1-dioxothiolan-3-yl)-3-phenyl-N-prop-2-enylpropanamide

3-amino-N-(1,1-dioxothiolan-3-yl)-3-phenyl-N-prop-2-enylpropanamide (PubChem CID 119950451) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is 3-amino-N-(1,1-dioxothiolan-3-yl)-3-phenyl-N-prop-2-enylpropanamide.

Molecular Properties

Compound Name3-amino-N-(1,1-dioxothiolan-3-yl)-3-phenyl-N-prop-2-enylpropanamide
PubChem CID119950451
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC Name3-amino-N-(1,1-dioxothiolan-3-yl)-3-phenyl-N-prop-2-enylpropanamide
SMILESC=CCN(C(=O)CC(N)c1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H22N2O3S/c1-2-9-18(14-8-10-22(20,21)12-14)16(19)11-15(17)13-6-4-3-5-7-13/h2-7,14-15H,1,8-12,17H2
InChIKeyBTAJRPOAZFUAEC-UHFFFAOYSA-N
XLogP1.28
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[(3R)-1,1-dioxothiolan-3-yl]-N-prop-2-enylbenzamide
CID 7476902
N-[(3R)-1,1-dioxothiolan-3-yl]-N-prop-2-enylpropanamide
CID 99975558
N-[(3S)-1,1-dioxothiolan-3-yl]-N-prop-2-enyl-1H-indole-2-carboxamide
CID 94820885
N-(1,1-dioxothiolan-3-yl)-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)-N-prop-2-enylacetamide
CID 51124309
N-(1,1-dioxothiolan-3-yl)-N-prop-2-enyl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetamide
CID 60560710
1-(1,1-dioxothiolan-3-yl)-3-(2-propan-2-ylsulfanylphenyl)-1-prop-2-enylurea
CID 75393775
3-[(3-amino-3-phenylpropanoyl)-cyclopropylamino]propanoic acid
CID 61161827
3-amino-N-(2-cyanoethyl)-N-cyclopropyl-3-phenylpropanamide
CID 54916242
N-[(3S)-1,1-dioxothiolan-3-yl]-1-oxo-N-prop-2-enyl-2H-isoquinoline-3-carboxamide
CID 95580806
3-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)-2-methyl-3-phenylpropanamide
CID 119682487
2-[(1,1-dioxothiolan-3-yl)-prop-2-enylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120975420
N-[(3S)-1,1-dioxothiolan-3-yl]-1-methyl-N-prop-2-enylindole-2-carboxamide
CID 94668550

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(1,1-dioxothiolan-3-yl)-3-phenyl-N-prop-2-enylpropanamide?
The IUPAC name of 3-amino-N-(1,1-dioxothiolan-3-yl)-3-phenyl-N-prop-2-enylpropanamide (CID 119950451) is 3-amino-N-(1,1-dioxothiolan-3-yl)-3-phenyl-N-prop-2-enylpropanamide.
What is the SMILES notation for 3-amino-N-(1,1-dioxothiolan-3-yl)-3-phenyl-N-prop-2-enylpropanamide?
The canonical SMILES for 3-amino-N-(1,1-dioxothiolan-3-yl)-3-phenyl-N-prop-2-enylpropanamide is C=CCN(C(=O)CC(N)c1ccccc1)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-amino-N-(1,1-dioxothiolan-3-yl)-3-phenyl-N-prop-2-enylpropanamide?
The InChIKey is BTAJRPOAZFUAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3S/c1-2-9-18(14-8-10-22(20,21)12-14)16(19)11-15(17)13-6-4-3-5-7-13/h2-7,14-15H,1,8-12,17H2.
What are the key properties of 3-amino-N-(1,1-dioxothiolan-3-yl)-3-phenyl-N-prop-2-enylpropanamide?
3-amino-N-(1,1-dioxothiolan-3-yl)-3-phenyl-N-prop-2-enylpropanamide has a molecular weight of 322.43 g/mol, XLogP of 1.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(1,1-dioxothiolan-3-yl)-3-phenyl-N-prop-2-enylpropanamide is sourced from PubChem (CID 119950451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).