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

C15H21N3O3S — CID 29196301

IUPAC2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-pentylacetamide
SMILESCCCCCNC(=O)CN(C)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C15H21N3O3S/c1-3-4-7-10-16-14(19)11-18(2)15-12-8-5-6-9-13(12)22(20,21)17-15/h5-6,8-9H,3-4,7,10-11H2,1-2H3,(H,16,19)
InChIKeyGNLXONGMGMISTK-UHFFFAOYSA-N
MW323.42 g/mol
LogP1.37
Rot. Bonds6

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

2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-pentylacetamide (PubChem CID 29196301) has the molecular formula C15H21N3O3S and a molecular weight of 323.42 g/mol. Its IUPAC name is 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-pentylacetamide.

Molecular Properties

Compound Name2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-pentylacetamide
PubChem CID29196301
Molecular FormulaC15H21N3O3S
Molecular Weight323.42 g/mol
Exact Mass323.13
IUPAC Name2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-pentylacetamide
SMILESCCCCCNC(=O)CN(C)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C15H21N3O3S/c1-3-4-7-10-16-14(19)11-18(2)15-12-8-5-6-9-13(12)22(20,21)17-15/h5-6,8-9H,3-4,7,10-11H2,1-2H3,(H,16,19)
InChIKeyGNLXONGMGMISTK-UHFFFAOYSA-N
XLogP1.37
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-pentylacetamide?
The IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-pentylacetamide (CID 29196301) is 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-pentylacetamide.
What is the SMILES notation for 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-pentylacetamide?
The canonical SMILES for 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-pentylacetamide is CCCCCNC(=O)CN(C)C1=NS(=O)(=O)c2ccccc21.
What is the InChIKey of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-pentylacetamide?
The InChIKey is GNLXONGMGMISTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3S/c1-3-4-7-10-16-14(19)11-18(2)15-12-8-5-6-9-13(12)22(20,21)17-15/h5-6,8-9H,3-4,7,10-11H2,1-2H3,(H,16,19).
What are the key properties of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-pentylacetamide?
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-pentylacetamide has a molecular weight of 323.42 g/mol, XLogP of 1.37, 6 rotatable bonds, 1 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-pentylacetamide is sourced from PubChem (CID 29196301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).