N-[[4-(dimethylamino)phenyl]methyl]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide

C15H22N2O3S — CID 9305719

IUPACN-[[4-(dimethylamino)phenyl]methyl]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide
SMILESCN(C)c1ccc(CNC(=O)C[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C15H22N2O3S/c1-17(2)14-5-3-12(4-6-14)10-16-15(18)9-13-7-8-21(19,20)11-13/h3-6,13H,7-11H2,1-2H3,(H,16,18)/t13-/m1/s1
InChIKeyOYZXZVSBTVNHIB-CYBMUJFWSA-N
MW310.42 g/mol
LogP1.19
Rot. Bonds5

About N-[[4-(dimethylamino)phenyl]methyl]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide

N-[[4-(dimethylamino)phenyl]methyl]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide (PubChem CID 9305719) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]methyl]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide
PubChem CID9305719
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC NameN-[[4-(dimethylamino)phenyl]methyl]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide
SMILESCN(C)c1ccc(CNC(=O)C[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C15H22N2O3S/c1-17(2)14-5-3-12(4-6-14)10-16-15(18)9-13-7-8-21(19,20)11-13/h3-6,13H,7-11H2,1-2H3,(H,16,18)/t13-/m1/s1
InChIKeyOYZXZVSBTVNHIB-CYBMUJFWSA-N
XLogP1.19
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

3-[4-(dimethylamino)phenyl]-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]propanamide
CID 99932600
N-(1,3-benzodioxol-5-ylmethyl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7222598
2-(1,1-dioxothiolan-3-yl)-N-[[4-(phenoxymethyl)phenyl]methyl]acetamide
CID 55688953
N-benzyl-2-(1,1-dioxothian-3-yl)acetamide
CID 110850619
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 25354544
2-[[4-(dimethylamino)phenyl]methylcarbamoyl-methylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 51961749
2-[(3R)-1,1-dioxothiolan-3-yl]-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]acetamide
CID 8589722
2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2-methylphenyl)methyl]acetamide
CID 9184586
2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(2-methylphenyl)methyl]acetamide
CID 9184590
N-[[4-(dimethylamino)phenyl]methyl]-2-(1,1-dioxothiolan-3-yl)-N-(4-methoxyphenyl)acetamide
CID 78813348
N-[2-(4-chlorophenyl)ethyl]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 9268417
[2-(benzylamino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 8735319

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide (CID 9305719) is N-[[4-(dimethylamino)phenyl]methyl]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide is CN(C)c1ccc(CNC(=O)C[C@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The InChIKey is OYZXZVSBTVNHIB-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-17(2)14-5-3-12(4-6-14)10-16-15(18)9-13-7-8-21(19,20)11-13/h3-6,13H,7-11H2,1-2H3,(H,16,18)/t13-/m1/s1.
What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
N-[[4-(dimethylamino)phenyl]methyl]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide has a molecular weight of 310.42 g/mol, XLogP of 1.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)phenyl]methyl]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide is sourced from PubChem (CID 9305719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).