2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N,N-diethylacetamide

C14H19N3O3S — CID 51160041

IUPAC2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CN(C)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C14H19N3O3S/c1-4-17(5-2)13(18)10-16(3)14-11-8-6-7-9-12(11)21(19,20)15-14/h6-9H,4-5,10H2,1-3H3
InChIKeyDIOBQDVICLIBAD-UHFFFAOYSA-N
MW309.39 g/mol
LogP0.94
Rot. Bonds4

About 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N,N-diethylacetamide

2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N,N-diethylacetamide (PubChem CID 51160041) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N,N-diethylacetamide
PubChem CID51160041
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC Name2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CN(C)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C14H19N3O3S/c1-4-17(5-2)13(18)10-16(3)14-11-8-6-7-9-12(11)21(19,20)15-14/h6-9H,4-5,10H2,1-3H3
InChIKeyDIOBQDVICLIBAD-UHFFFAOYSA-N
XLogP0.94
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N,N-diethylacetamide?
The IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N,N-diethylacetamide (CID 51160041) is 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N,N-diethylacetamide.
What is the SMILES notation for 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N,N-diethylacetamide?
The canonical SMILES for 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N,N-diethylacetamide is CCN(CC)C(=O)CN(C)C1=NS(=O)(=O)c2ccccc21.
What is the InChIKey of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N,N-diethylacetamide?
The InChIKey is DIOBQDVICLIBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S/c1-4-17(5-2)13(18)10-16(3)14-11-8-6-7-9-12(11)21(19,20)15-14/h6-9H,4-5,10H2,1-3H3.
What are the key properties of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N,N-diethylacetamide?
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N,N-diethylacetamide has a molecular weight of 309.39 g/mol, XLogP of 0.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N,N-diethylacetamide is sourced from PubChem (CID 51160041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).