dimethyl-[[4-[(1-methyl-3-oxo-2,1-benzothiazole-5-carbonyl)amino]phenyl]methyl]-(oxan-4-yl)azanium

C23H28N3O3S+ — CID 71586710

IUPACdimethyl-[[4-[(1-methyl-3-oxo-2,1-benzothiazole-5-carbonyl)amino]phenyl]methyl]-(oxan-4-yl)azanium
SMILESCn1sc(=O)c2cc(C(=O)Nc3ccc(C[N+](C)(C)C4CCOCC4)cc3)ccc21
InChIInChI=1S/C23H27N3O3S/c1-25-21-9-6-17(14-20(21)23(28)30-25)22(27)24-18-7-4-16(5-8-18)15-26(2,3)19-10-12-29-13-11-19/h4-9,14,19H,10-13,15H2,1-3H3/p+1
InChIKeyNYTFJHSHTROIFB-UHFFFAOYSA-O
MW426.56 g/mol
LogP3.61
Rot. Bonds5

About dimethyl-[[4-[(1-methyl-3-oxo-2,1-benzothiazole-5-carbonyl)amino]phenyl]methyl]-(oxan-4-yl)azanium

dimethyl-[[4-[(1-methyl-3-oxo-2,1-benzothiazole-5-carbonyl)amino]phenyl]methyl]-(oxan-4-yl)azanium (PubChem CID 71586710) has the molecular formula C23H28N3O3S+ and a molecular weight of 426.56 g/mol. Its IUPAC name is dimethyl-[[4-[(1-methyl-3-oxo-2,1-benzothiazole-5-carbonyl)amino]phenyl]methyl]-(oxan-4-yl)azanium.

Molecular Properties

Compound Namedimethyl-[[4-[(1-methyl-3-oxo-2,1-benzothiazole-5-carbonyl)amino]phenyl]methyl]-(oxan-4-yl)azanium
PubChem CID71586710
Molecular FormulaC23H28N3O3S+
Molecular Weight426.56 g/mol
Exact Mass426.18
IUPAC Namedimethyl-[[4-[(1-methyl-3-oxo-2,1-benzothiazole-5-carbonyl)amino]phenyl]methyl]-(oxan-4-yl)azanium
SMILESCn1sc(=O)c2cc(C(=O)Nc3ccc(C[N+](C)(C)C4CCOCC4)cc3)ccc21
InChIInChI=1S/C23H27N3O3S/c1-25-21-9-6-17(14-20(21)23(28)30-25)22(27)24-18-7-4-16(5-8-18)15-26(2,3)19-10-12-29-13-11-19/h4-9,14,19H,10-13,15H2,1-3H3/p+1
InChIKeyNYTFJHSHTROIFB-UHFFFAOYSA-O
XLogP3.61
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[4-[(3-chloro-4-methylbenzoyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium iodide
CID 118914131
dimethyl-[[4-[[2-(4-methylphenyl)-1-benzofuran-5-carbonyl]amino]phenyl]methyl]-(oxan-4-yl)azanium
CID 18472495
dimethyl-[[4-[[3-(4-methylphenyl)benzoyl]amino]phenyl]methyl]-(oxan-4-yl)azanium iodide
CID 118914134
[4-[(1-benzylindole-3-carbonyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium
CID 25266330
[4-[[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium
CID 42632890
[4-[(4-chloro-2-methylbenzoyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium;[4-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium;[4-[(3-methoxybenzoyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium
CID 162055648
[4-[[7-(4-ethylphenyl)-2,3-dihydro-1-benzoxepine-4-carbonyl]amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium
CID 18472354
CID 91243232
CID 91243232
cyclohexyl-[[4-[(2,5-dichlorobenzoyl)amino]phenyl]methyl]-dimethylazanium chloride
CID 25269862
2-bicyclo[2.2.1]heptanyl-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-dimethylazanium
CID 11633080
cyclohexyl-dimethyl-[[4-[(6-methyl-2H-chromene-3-carbonyl)amino]phenyl]methyl]azanium
CID 25270878
N-(4-acetylphenyl)-4-(morpholin-4-ylmethyl)benzamide
CID 5132306

Frequently Asked Questions

What is the IUPAC name of dimethyl-[[4-[(1-methyl-3-oxo-2,1-benzothiazole-5-carbonyl)amino]phenyl]methyl]-(oxan-4-yl)azanium?
The IUPAC name of dimethyl-[[4-[(1-methyl-3-oxo-2,1-benzothiazole-5-carbonyl)amino]phenyl]methyl]-(oxan-4-yl)azanium (CID 71586710) is dimethyl-[[4-[(1-methyl-3-oxo-2,1-benzothiazole-5-carbonyl)amino]phenyl]methyl]-(oxan-4-yl)azanium.
What is the SMILES notation for dimethyl-[[4-[(1-methyl-3-oxo-2,1-benzothiazole-5-carbonyl)amino]phenyl]methyl]-(oxan-4-yl)azanium?
The canonical SMILES for dimethyl-[[4-[(1-methyl-3-oxo-2,1-benzothiazole-5-carbonyl)amino]phenyl]methyl]-(oxan-4-yl)azanium is Cn1sc(=O)c2cc(C(=O)Nc3ccc(C[N+](C)(C)C4CCOCC4)cc3)ccc21.
What is the InChIKey of dimethyl-[[4-[(1-methyl-3-oxo-2,1-benzothiazole-5-carbonyl)amino]phenyl]methyl]-(oxan-4-yl)azanium?
The InChIKey is NYTFJHSHTROIFB-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H27N3O3S/c1-25-21-9-6-17(14-20(21)23(28)30-25)22(27)24-18-7-4-16(5-8-18)15-26(2,3)19-10-12-29-13-11-19/h4-9,14,19H,10-13,15H2,1-3H3/p+1.
What are the key properties of dimethyl-[[4-[(1-methyl-3-oxo-2,1-benzothiazole-5-carbonyl)amino]phenyl]methyl]-(oxan-4-yl)azanium?
dimethyl-[[4-[(1-methyl-3-oxo-2,1-benzothiazole-5-carbonyl)amino]phenyl]methyl]-(oxan-4-yl)azanium has a molecular weight of 426.56 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[[4-[(1-methyl-3-oxo-2,1-benzothiazole-5-carbonyl)amino]phenyl]methyl]-(oxan-4-yl)azanium is sourced from PubChem (CID 71586710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).