N-[3-[butyl(methyl)amino]propyl]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide

C17H25N3O2S — CID 3239520

IUPACN-[3-[butyl(methyl)amino]propyl]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide
SMILESCCCCN(C)CCCNC(=O)Cn1c(=O)sc2ccccc21
InChIInChI=1S/C17H25N3O2S/c1-3-4-11-19(2)12-7-10-18-16(21)13-20-14-8-5-6-9-15(14)23-17(20)22/h5-6,8-9H,3-4,7,10-13H2,1-2H3,(H,18,21)
InChIKeyFOVXFYNKMOHPDL-UHFFFAOYSA-N
MW335.47 g/mol
LogP2.30
Rot. Bonds9

About N-[3-[butyl(methyl)amino]propyl]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide

N-[3-[butyl(methyl)amino]propyl]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide (PubChem CID 3239520) has the molecular formula C17H25N3O2S and a molecular weight of 335.47 g/mol. Its IUPAC name is N-[3-[butyl(methyl)amino]propyl]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide.

Molecular Properties

Compound NameN-[3-[butyl(methyl)amino]propyl]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide
PubChem CID3239520
Molecular FormulaC17H25N3O2S
Molecular Weight335.47 g/mol
Exact Mass335.17
IUPAC NameN-[3-[butyl(methyl)amino]propyl]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide
SMILESCCCCN(C)CCCNC(=O)Cn1c(=O)sc2ccccc21
InChIInChI=1S/C17H25N3O2S/c1-3-4-11-19(2)12-7-10-18-16(21)13-20-14-8-5-6-9-15(14)23-17(20)22/h5-6,8-9H,3-4,7,10-13H2,1-2H3,(H,18,21)
InChIKeyFOVXFYNKMOHPDL-UHFFFAOYSA-N
XLogP2.30
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-[3-[butyl(methyl)amino]propyl]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide?
The IUPAC name of N-[3-[butyl(methyl)amino]propyl]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide (CID 3239520) is N-[3-[butyl(methyl)amino]propyl]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide.
What is the SMILES notation for N-[3-[butyl(methyl)amino]propyl]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide?
The canonical SMILES for N-[3-[butyl(methyl)amino]propyl]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide is CCCCN(C)CCCNC(=O)Cn1c(=O)sc2ccccc21.
What is the InChIKey of N-[3-[butyl(methyl)amino]propyl]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide?
The InChIKey is FOVXFYNKMOHPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2S/c1-3-4-11-19(2)12-7-10-18-16(21)13-20-14-8-5-6-9-15(14)23-17(20)22/h5-6,8-9H,3-4,7,10-13H2,1-2H3,(H,18,21).
What are the key properties of N-[3-[butyl(methyl)amino]propyl]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide?
N-[3-[butyl(methyl)amino]propyl]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide has a molecular weight of 335.47 g/mol, XLogP of 2.30, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[butyl(methyl)amino]propyl]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide is sourced from PubChem (CID 3239520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).