N-[4-(dimethylamino)phenyl]-2-(1,1-dioxothiazinan-2-yl)acetamide

C14H21N3O3S — CID 110687775

IUPACN-[4-(dimethylamino)phenyl]-2-(1,1-dioxothiazinan-2-yl)acetamide
SMILESCN(C)c1ccc(NC(=O)CN2CCCCS2(=O)=O)cc1
InChIInChI=1S/C14H21N3O3S/c1-16(2)13-7-5-12(6-8-13)15-14(18)11-17-9-3-4-10-21(17,19)20/h5-8H,3-4,9-11H2,1-2H3,(H,15,18)
InChIKeyPSUVUENWXXEIST-UHFFFAOYSA-N
MW311.41 g/mol
LogP1.12
Rot. Bonds4

About N-[4-(dimethylamino)phenyl]-2-(1,1-dioxothiazinan-2-yl)acetamide

N-[4-(dimethylamino)phenyl]-2-(1,1-dioxothiazinan-2-yl)acetamide (PubChem CID 110687775) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is N-[4-(dimethylamino)phenyl]-2-(1,1-dioxothiazinan-2-yl)acetamide.

Molecular Properties

Compound NameN-[4-(dimethylamino)phenyl]-2-(1,1-dioxothiazinan-2-yl)acetamide
PubChem CID110687775
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC NameN-[4-(dimethylamino)phenyl]-2-(1,1-dioxothiazinan-2-yl)acetamide
SMILESCN(C)c1ccc(NC(=O)CN2CCCCS2(=O)=O)cc1
InChIInChI=1S/C14H21N3O3S/c1-16(2)13-7-5-12(6-8-13)15-14(18)11-17-9-3-4-10-21(17,19)20/h5-8H,3-4,9-11H2,1-2H3,(H,15,18)
InChIKeyPSUVUENWXXEIST-UHFFFAOYSA-N
XLogP1.12
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-(1,1-dioxothiazinan-2-yl)-N-(4-fluorophenyl)acetamide
CID 110687739
N-(3-acetylphenyl)-2-(1,1-dioxothiazinan-2-yl)acetamide
CID 110687768
2-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]acetamide
CID 87019085
3-(azepan-1-yl)-N-[4-(dimethylamino)phenyl]-3-oxopropanamide
CID 108952723
3-(1,1-dioxothiazinan-2-yl)-N-phenylpropanamide
CID 110687886
2-(1,1-dioxothiazinan-2-yl)-N-pyrimidin-2-ylacetamide
CID 110687779
N-[4-(dimethylamino)phenyl]-4-(1,1-dioxothiazinan-2-yl)-3-methylbenzamide
CID 7658997
2-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[4-(pyrazol-1-ylmethyl)phenyl]acetamide
CID 87046483
2-[4-[[2-(1,1-dioxo-1,2-thiazolidin-2-yl)acetyl]amino]-2-fluorophenyl]acetic acid
CID 122109803
N-(4-cyanophenyl)-3-(1,1-dioxothiazinan-2-yl)propanamide
CID 110687959
N-[4-(dimethylamino)phenyl]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide
CID 108944450
2-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-N-[4-(dimethylamino)phenyl]acetamide
CID 78829560

Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)phenyl]-2-(1,1-dioxothiazinan-2-yl)acetamide?
The IUPAC name of N-[4-(dimethylamino)phenyl]-2-(1,1-dioxothiazinan-2-yl)acetamide (CID 110687775) is N-[4-(dimethylamino)phenyl]-2-(1,1-dioxothiazinan-2-yl)acetamide.
What is the SMILES notation for N-[4-(dimethylamino)phenyl]-2-(1,1-dioxothiazinan-2-yl)acetamide?
The canonical SMILES for N-[4-(dimethylamino)phenyl]-2-(1,1-dioxothiazinan-2-yl)acetamide is CN(C)c1ccc(NC(=O)CN2CCCCS2(=O)=O)cc1.
What is the InChIKey of N-[4-(dimethylamino)phenyl]-2-(1,1-dioxothiazinan-2-yl)acetamide?
The InChIKey is PSUVUENWXXEIST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-16(2)13-7-5-12(6-8-13)15-14(18)11-17-9-3-4-10-21(17,19)20/h5-8H,3-4,9-11H2,1-2H3,(H,15,18).
What are the key properties of N-[4-(dimethylamino)phenyl]-2-(1,1-dioxothiazinan-2-yl)acetamide?
N-[4-(dimethylamino)phenyl]-2-(1,1-dioxothiazinan-2-yl)acetamide has a molecular weight of 311.41 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylamino)phenyl]-2-(1,1-dioxothiazinan-2-yl)acetamide is sourced from PubChem (CID 110687775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).