3-[(4-butan-2-ylimino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl)amino]-2-hydroxy-N,N-dimethylbenzamide

C15H21N5O3S — CID 173488858

IUPAC3-[(4-butan-2-ylimino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl)amino]-2-hydroxy-N,N-dimethylbenzamide
SMILESCCC(C)/N=c1\[nH][s+]([O-])nc1Nc1cccc(C(=O)N(C)C)c1O
InChIInChI=1S/C15H21N5O3S/c1-5-9(2)16-13-14(19-24(23)18-13)17-11-8-6-7-10(12(11)21)15(22)20(3)4/h6-9,21H,5H2,1-4H3,(H,16,18)(H,17,19)
InChIKeyLLATUEALGCTEMS-UHFFFAOYSA-N
MW351.43 g/mol
LogP1.99
Rot. Bonds5

About 3-[(4-butan-2-ylimino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl)amino]-2-hydroxy-N,N-dimethylbenzamide

3-[(4-butan-2-ylimino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl)amino]-2-hydroxy-N,N-dimethylbenzamide (PubChem CID 173488858) has the molecular formula C15H21N5O3S and a molecular weight of 351.43 g/mol. Its IUPAC name is 3-[(4-butan-2-ylimino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl)amino]-2-hydroxy-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[(4-butan-2-ylimino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl)amino]-2-hydroxy-N,N-dimethylbenzamide
PubChem CID173488858
Molecular FormulaC15H21N5O3S
Molecular Weight351.43 g/mol
Exact Mass351.14
IUPAC Name3-[(4-butan-2-ylimino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl)amino]-2-hydroxy-N,N-dimethylbenzamide
SMILESCCC(C)/N=c1\[nH][s+]([O-])nc1Nc1cccc(C(=O)N(C)C)c1O
InChIInChI=1S/C15H21N5O3S/c1-5-9(2)16-13-14(19-24(23)18-13)17-11-8-6-7-10(12(11)21)15(22)20(3)4/h6-9,21H,5H2,1-4H3,(H,16,18)(H,17,19)
InChIKeyLLATUEALGCTEMS-UHFFFAOYSA-N
XLogP1.99
TPSA116.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-N,N-dimethyl-3-[[1-oxido-4-[(1S)-2,2,2-trifluoro-1-phenylethyl]imino-1,2,5-thiadiazol-1-ium-3-yl]amino]benzamide
CID 173478775
2-hydroxy-N-methyl-3-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]benzamide
CID 173479164
2-[[2-hydroxy-3-[[4-[2-methyl-1-(5-methylthiophen-2-yl)prop-2-enyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]benzoyl]-methylamino]acetic acid
CID 173479430
2-hydroxy-N,N-dimethyl-3-[[1-oxido-4-[(1R)-1-phenylpropyl]imino-1,2,5-thiadiazol-1-ium-3-yl]amino]-6-(trifluoromethyl)benzamide
CID 173478784
3-[(4-ethylimino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl)amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide
CID 173490694
[3-[[4-(2,2-dimethyl-1-phenylpropyl)imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxyphenyl]-(3-hydroxypiperidin-1-yl)methanone
CID 173479427
2-hydroxy-3-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]benzonitrile
CID 173479429
[4-[(1E,3Z)-1-aminohexa-1,3,5-trienyl]piperazin-1-yl]-[2-hydroxy-3-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]phenyl]methanone
CID 173488730
N-benzyl-N,2-dimethyl-3-[[4-[(1R)-1-(5-methyl-2,3-dihydrofuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]benzamide
CID 173488821
3-(chloroamino)-2-hydroxy-N,N-dimethylbenzamide
CID 88939329
6-bromo-3-[[4-[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 173478943
3-[amino-[4-[(1R)-1-(1-benzofuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 173488707

Frequently Asked Questions

What is the IUPAC name of 3-[(4-butan-2-ylimino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl)amino]-2-hydroxy-N,N-dimethylbenzamide?
The IUPAC name of 3-[(4-butan-2-ylimino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl)amino]-2-hydroxy-N,N-dimethylbenzamide (CID 173488858) is 3-[(4-butan-2-ylimino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl)amino]-2-hydroxy-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[(4-butan-2-ylimino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl)amino]-2-hydroxy-N,N-dimethylbenzamide?
The canonical SMILES for 3-[(4-butan-2-ylimino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl)amino]-2-hydroxy-N,N-dimethylbenzamide is CCC(C)/N=c1\[nH][s+]([O-])nc1Nc1cccc(C(=O)N(C)C)c1O.
What is the InChIKey of 3-[(4-butan-2-ylimino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl)amino]-2-hydroxy-N,N-dimethylbenzamide?
The InChIKey is LLATUEALGCTEMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O3S/c1-5-9(2)16-13-14(19-24(23)18-13)17-11-8-6-7-10(12(11)21)15(22)20(3)4/h6-9,21H,5H2,1-4H3,(H,16,18)(H,17,19).
What are the key properties of 3-[(4-butan-2-ylimino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl)amino]-2-hydroxy-N,N-dimethylbenzamide?
3-[(4-butan-2-ylimino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl)amino]-2-hydroxy-N,N-dimethylbenzamide has a molecular weight of 351.43 g/mol, XLogP of 1.99, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-butan-2-ylimino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl)amino]-2-hydroxy-N,N-dimethylbenzamide is sourced from PubChem (CID 173488858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).