N-[2-(3-oxo-2H-1,3-benzothiazol-3-ium-2-yl)ethyl]pentanamide

C14H19N2O2S+ — CID 19920368

IUPACN-[2-(3-oxo-2H-1,3-benzothiazol-3-ium-2-yl)ethyl]pentanamide
SMILESCCCCC(=O)NCCC1Sc2ccccc2[N+]1=O
InChIInChI=1S/C14H18N2O2S/c1-2-3-8-13(17)15-10-9-14-16(18)11-6-4-5-7-12(11)19-14/h4-7,14H,2-3,8-10H2,1H3/p+1
InChIKeyLMYPUJJNUWTAEO-UHFFFAOYSA-O
MW279.38 g/mol
LogP3.23
Rot. Bonds6

About N-[2-(3-oxo-2H-1,3-benzothiazol-3-ium-2-yl)ethyl]pentanamide

N-[2-(3-oxo-2H-1,3-benzothiazol-3-ium-2-yl)ethyl]pentanamide (PubChem CID 19920368) has the molecular formula C14H19N2O2S+ and a molecular weight of 279.38 g/mol. Its IUPAC name is N-[2-(3-oxo-2H-1,3-benzothiazol-3-ium-2-yl)ethyl]pentanamide.

Molecular Properties

Compound NameN-[2-(3-oxo-2H-1,3-benzothiazol-3-ium-2-yl)ethyl]pentanamide
PubChem CID19920368
Molecular FormulaC14H19N2O2S+
Molecular Weight279.38 g/mol
Exact Mass279.12
IUPAC NameN-[2-(3-oxo-2H-1,3-benzothiazol-3-ium-2-yl)ethyl]pentanamide
SMILESCCCCC(=O)NCCC1Sc2ccccc2[N+]1=O
InChIInChI=1S/C14H18N2O2S/c1-2-3-8-13(17)15-10-9-14-16(18)11-6-4-5-7-12(11)19-14/h4-7,14H,2-3,8-10H2,1H3/p+1
InChIKeyLMYPUJJNUWTAEO-UHFFFAOYSA-O
XLogP3.23
TPSA49.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-(1-benzoylpiperidin-4-yl)ethyl]pentanamide
CID 46379006
N-[2-(6-hydroxy-3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]pentanamide
CID 54200449
N-[(E)-4-phenylbut-3-enyl]pentanamide
CID 110667590
N-[7-(pentanoylamino)heptyl]pentanamide
CID 4139658
N-[2-(3-oxo-4H-1,4-benzoxazin-2-yl)ethyl]pentanamide
CID 110404623
N-[4-(butylamino)-4-oxobutyl]benzamide
CID 78795173
N-[3-(N-methylanilino)propyl]pentanamide
CID 78799629
N-[2-(6-oxo-3,7-dihydro-2H-1,3-benzothiazol-2-yl)ethyl]pentanamide
CID 19920451
N-[2-(propanoylamino)ethyl]pentanamide
CID 108542545
N-tetradecylpentanamide
CID 87172595
N-(4-phenylbutyl)hexanamide
CID 4985988
N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]pentanamide
CID 108540679

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-oxo-2H-1,3-benzothiazol-3-ium-2-yl)ethyl]pentanamide?
The IUPAC name of N-[2-(3-oxo-2H-1,3-benzothiazol-3-ium-2-yl)ethyl]pentanamide (CID 19920368) is N-[2-(3-oxo-2H-1,3-benzothiazol-3-ium-2-yl)ethyl]pentanamide.
What is the SMILES notation for N-[2-(3-oxo-2H-1,3-benzothiazol-3-ium-2-yl)ethyl]pentanamide?
The canonical SMILES for N-[2-(3-oxo-2H-1,3-benzothiazol-3-ium-2-yl)ethyl]pentanamide is CCCCC(=O)NCCC1Sc2ccccc2[N+]1=O.
What is the InChIKey of N-[2-(3-oxo-2H-1,3-benzothiazol-3-ium-2-yl)ethyl]pentanamide?
The InChIKey is LMYPUJJNUWTAEO-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H18N2O2S/c1-2-3-8-13(17)15-10-9-14-16(18)11-6-4-5-7-12(11)19-14/h4-7,14H,2-3,8-10H2,1H3/p+1.
What are the key properties of N-[2-(3-oxo-2H-1,3-benzothiazol-3-ium-2-yl)ethyl]pentanamide?
N-[2-(3-oxo-2H-1,3-benzothiazol-3-ium-2-yl)ethyl]pentanamide has a molecular weight of 279.38 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-oxo-2H-1,3-benzothiazol-3-ium-2-yl)ethyl]pentanamide is sourced from PubChem (CID 19920368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).