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

C14H19N3O3S — CID 78811773

IUPACN-butan-2-yl-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide
SMILESCCC(C)NC(=O)CN(C)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C14H19N3O3S/c1-4-10(2)15-13(18)9-17(3)14-11-7-5-6-8-12(11)21(19,20)16-14/h5-8,10H,4,9H2,1-3H3,(H,15,18)
InChIKeyLKMQEKRVBFKGFK-UHFFFAOYSA-N
MW309.39 g/mol
LogP0.98
Rot. Bonds4

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

N-butan-2-yl-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide (PubChem CID 78811773) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is N-butan-2-yl-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide
PubChem CID78811773
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC NameN-butan-2-yl-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide
SMILESCCC(C)NC(=O)CN(C)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C14H19N3O3S/c1-4-10(2)15-13(18)9-17(3)14-11-7-5-6-8-12(11)21(19,20)16-14/h5-8,10H,4,9H2,1-3H3,(H,15,18)
InChIKeyLKMQEKRVBFKGFK-UHFFFAOYSA-N
XLogP0.98
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide?
The IUPAC name of N-butan-2-yl-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide (CID 78811773) is N-butan-2-yl-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide.
What is the SMILES notation for N-butan-2-yl-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide?
The canonical SMILES for N-butan-2-yl-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide is CCC(C)NC(=O)CN(C)C1=NS(=O)(=O)c2ccccc21.
What is the InChIKey of N-butan-2-yl-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide?
The InChIKey is LKMQEKRVBFKGFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S/c1-4-10(2)15-13(18)9-17(3)14-11-7-5-6-8-12(11)21(19,20)16-14/h5-8,10H,4,9H2,1-3H3,(H,15,18).
What are the key properties of N-butan-2-yl-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide?
N-butan-2-yl-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide has a molecular weight of 309.39 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide is sourced from PubChem (CID 78811773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).