N-(2-methoxyethyl)-2-[2-[(1-methylquinolin-1-ium-4-yl)methyl]-1,3-benzothiazol-3-ium-3-yl]acetamide

C23H25N3O2S+2 — CID 137349259

IUPACN-(2-methoxyethyl)-2-[2-[(1-methylquinolin-1-ium-4-yl)methyl]-1,3-benzothiazol-3-ium-3-yl]acetamide
SMILESCOCCNC(=O)C[n+]1c(Cc2cc[n+](C)c3ccccc23)sc2ccccc21
InChIInChI=1S/C23H24N3O2S/c1-25-13-11-17(18-7-3-4-8-19(18)25)15-23-26(16-22(27)24-12-14-28-2)20-9-5-6-10-21(20)29-23/h3-11,13H,12,14-16H2,1-2H3/q+1/p+1
InChIKeyWEFGJTSJMBBARG-UHFFFAOYSA-O
MW407.54 g/mol
LogP2.52
Rot. Bonds7

About N-(2-methoxyethyl)-2-[2-[(1-methylquinolin-1-ium-4-yl)methyl]-1,3-benzothiazol-3-ium-3-yl]acetamide

N-(2-methoxyethyl)-2-[2-[(1-methylquinolin-1-ium-4-yl)methyl]-1,3-benzothiazol-3-ium-3-yl]acetamide (PubChem CID 137349259) has the molecular formula C23H25N3O2S+2 and a molecular weight of 407.54 g/mol. Its IUPAC name is N-(2-methoxyethyl)-2-[2-[(1-methylquinolin-1-ium-4-yl)methyl]-1,3-benzothiazol-3-ium-3-yl]acetamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-2-[2-[(1-methylquinolin-1-ium-4-yl)methyl]-1,3-benzothiazol-3-ium-3-yl]acetamide
PubChem CID137349259
Molecular FormulaC23H25N3O2S+2
Molecular Weight407.54 g/mol
Exact Mass407.17
IUPAC NameN-(2-methoxyethyl)-2-[2-[(1-methylquinolin-1-ium-4-yl)methyl]-1,3-benzothiazol-3-ium-3-yl]acetamide
SMILESCOCCNC(=O)C[n+]1c(Cc2cc[n+](C)c3ccccc23)sc2ccccc21
InChIInChI=1S/C23H24N3O2S/c1-25-13-11-17(18-7-3-4-8-19(18)25)15-23-26(16-22(27)24-12-14-28-2)20-9-5-6-10-21(20)29-23/h3-11,13H,12,14-16H2,1-2H3/q+1/p+1
InChIKeyWEFGJTSJMBBARG-UHFFFAOYSA-O
XLogP2.52
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-(pyridin-2-ylmethyl)-2-(2-thien-2-yl-1H-indol-1-yl)acetamide
CID 46275360
2-cyano-2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-N-[2-(oxetan-3-ylamino)-2-oxoethyl]acetamide
CID 138632268
N-(2-methoxyethyl)-2-[3-(1-piperidinylcarbonothioyl)-1H-indol-1-yl]acetamide
CID 2976566
2-ethoxy-N-(2-methyl-3-{[1,3]thiazolo[5,4-b]pyridin-2-yl}phenyl)acetamide
CID 7087668
N-methyl-2-({1-[2-(morpholin-4-yl)-2-oxoethyl]-1H-indol-3-yl}sulfanyl)-N-phenylacetamide
CID 16019840
2-((1-(2-morpholino-2-oxoethyl)-1H-indol-3-yl)sulfonyl)-N-(o-tolyl)acetamide
CID 16194759
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-morpholin-4-ylacetamide
CID 72724605
2-[2-(5-methylthiophen-2-yl)indol-1-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 137648253
2-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide bromide
CID 155524999
2-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]-N-(2-piperidin-1-ylethyl)acetamide bromide
CID 155527457
2-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]-N-[2-(2-pyrrolidin-1-ylethoxy)ethyl]acetamide bromide
CID 155545061
2-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]-N-[2-(2-piperidin-1-ylethoxy)ethyl]acetamide bromide
CID 155550066

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-2-[2-[(1-methylquinolin-1-ium-4-yl)methyl]-1,3-benzothiazol-3-ium-3-yl]acetamide?
The IUPAC name of N-(2-methoxyethyl)-2-[2-[(1-methylquinolin-1-ium-4-yl)methyl]-1,3-benzothiazol-3-ium-3-yl]acetamide (CID 137349259) is N-(2-methoxyethyl)-2-[2-[(1-methylquinolin-1-ium-4-yl)methyl]-1,3-benzothiazol-3-ium-3-yl]acetamide.
What is the SMILES notation for N-(2-methoxyethyl)-2-[2-[(1-methylquinolin-1-ium-4-yl)methyl]-1,3-benzothiazol-3-ium-3-yl]acetamide?
The canonical SMILES for N-(2-methoxyethyl)-2-[2-[(1-methylquinolin-1-ium-4-yl)methyl]-1,3-benzothiazol-3-ium-3-yl]acetamide is COCCNC(=O)C[n+]1c(Cc2cc[n+](C)c3ccccc23)sc2ccccc21.
What is the InChIKey of N-(2-methoxyethyl)-2-[2-[(1-methylquinolin-1-ium-4-yl)methyl]-1,3-benzothiazol-3-ium-3-yl]acetamide?
The InChIKey is WEFGJTSJMBBARG-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H24N3O2S/c1-25-13-11-17(18-7-3-4-8-19(18)25)15-23-26(16-22(27)24-12-14-28-2)20-9-5-6-10-21(20)29-23/h3-11,13H,12,14-16H2,1-2H3/q+1/p+1.
What are the key properties of N-(2-methoxyethyl)-2-[2-[(1-methylquinolin-1-ium-4-yl)methyl]-1,3-benzothiazol-3-ium-3-yl]acetamide?
N-(2-methoxyethyl)-2-[2-[(1-methylquinolin-1-ium-4-yl)methyl]-1,3-benzothiazol-3-ium-3-yl]acetamide has a molecular weight of 407.54 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-2-[2-[(1-methylquinolin-1-ium-4-yl)methyl]-1,3-benzothiazol-3-ium-3-yl]acetamide is sourced from PubChem (CID 137349259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).