(2-methylpyrrolidin-1-yl)-[2-(1-oxido-5-phenylpyridin-1-ium-2-yl)-1,3-thiazol-4-yl]methanone

C20H19N3O2S — CID 24804195

IUPAC(2-methylpyrrolidin-1-yl)-[2-(1-oxido-5-phenylpyridin-1-ium-2-yl)-1,3-thiazol-4-yl]methanone
SMILESCC1CCCN1C(=O)c1csc(-c2ccc(-c3ccccc3)c[n+]2[O-])n1
InChIInChI=1S/C20H19N3O2S/c1-14-6-5-11-22(14)20(24)17-13-26-19(21-17)18-10-9-16(12-23(18)25)15-7-3-2-4-8-15/h2-4,7-10,12-14H,5-6,11H2,1H3
InChIKeyXKFKOCQHTRWBJC-UHFFFAOYSA-N
MW365.46 g/mol
LogP3.73
Rot. Bonds3

About (2-methylpyrrolidin-1-yl)-[2-(1-oxido-5-phenylpyridin-1-ium-2-yl)-1,3-thiazol-4-yl]methanone

(2-methylpyrrolidin-1-yl)-[2-(1-oxido-5-phenylpyridin-1-ium-2-yl)-1,3-thiazol-4-yl]methanone (PubChem CID 24804195) has the molecular formula C20H19N3O2S and a molecular weight of 365.46 g/mol. Its IUPAC name is (2-methylpyrrolidin-1-yl)-[2-(1-oxido-5-phenylpyridin-1-ium-2-yl)-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name(2-methylpyrrolidin-1-yl)-[2-(1-oxido-5-phenylpyridin-1-ium-2-yl)-1,3-thiazol-4-yl]methanone
PubChem CID24804195
Molecular FormulaC20H19N3O2S
Molecular Weight365.46 g/mol
Exact Mass365.12
IUPAC Name(2-methylpyrrolidin-1-yl)-[2-(1-oxido-5-phenylpyridin-1-ium-2-yl)-1,3-thiazol-4-yl]methanone
SMILESCC1CCCN1C(=O)c1csc(-c2ccc(-c3ccccc3)c[n+]2[O-])n1
InChIInChI=1S/C20H19N3O2S/c1-14-6-5-11-22(14)20(24)17-13-26-19(21-17)18-10-9-16(12-23(18)25)15-7-3-2-4-8-15/h2-4,7-10,12-14H,5-6,11H2,1H3
InChIKeyXKFKOCQHTRWBJC-UHFFFAOYSA-N
XLogP3.73
TPSA60.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-methylphenyl)-1,3-thiazol-4-yl]-(2-methylpiperidin-1-yl)methanone
CID 58924876
[2-(2,3-dichlorophenyl)-1,3-thiazol-4-yl]-(2-methylpyrrolidin-1-yl)methanone
CID 58924813
[(2S)-2-methylpyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 174598087
[2-(2,2-dimethylpropyl)pyrrolidin-1-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone
CID 71685067
(2-methylpiperidin-1-yl)-(5-phenyl-1,2-oxazol-3-yl)methanone
CID 3158156
4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide
CID 141489183
[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-(2-phenylpyrrolidin-1-yl)methanone
CID 24658232
(2R,3R)-2-methyl-1-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)piperidine-3-carboxylic acid
CID 122116190
(3,5-dimethylpiperidin-1-yl)-(2-phenyl-1,3-thiazol-4-yl)methanone
CID 51204784
(2R,3R)-2-methyl-1-[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid
CID 122115734
[2-(aminomethyl)-1,3-thiazol-4-yl]-(2-methylpiperidin-1-yl)methanone
CID 66376624
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[2-(4-methylphenyl)-1,3-thiazol-4-yl]methanone
CID 9489559

Frequently Asked Questions

What is the IUPAC name of (2-methylpyrrolidin-1-yl)-[2-(1-oxido-5-phenylpyridin-1-ium-2-yl)-1,3-thiazol-4-yl]methanone?
The IUPAC name of (2-methylpyrrolidin-1-yl)-[2-(1-oxido-5-phenylpyridin-1-ium-2-yl)-1,3-thiazol-4-yl]methanone (CID 24804195) is (2-methylpyrrolidin-1-yl)-[2-(1-oxido-5-phenylpyridin-1-ium-2-yl)-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for (2-methylpyrrolidin-1-yl)-[2-(1-oxido-5-phenylpyridin-1-ium-2-yl)-1,3-thiazol-4-yl]methanone?
The canonical SMILES for (2-methylpyrrolidin-1-yl)-[2-(1-oxido-5-phenylpyridin-1-ium-2-yl)-1,3-thiazol-4-yl]methanone is CC1CCCN1C(=O)c1csc(-c2ccc(-c3ccccc3)c[n+]2[O-])n1.
What is the InChIKey of (2-methylpyrrolidin-1-yl)-[2-(1-oxido-5-phenylpyridin-1-ium-2-yl)-1,3-thiazol-4-yl]methanone?
The InChIKey is XKFKOCQHTRWBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2S/c1-14-6-5-11-22(14)20(24)17-13-26-19(21-17)18-10-9-16(12-23(18)25)15-7-3-2-4-8-15/h2-4,7-10,12-14H,5-6,11H2,1H3.
What are the key properties of (2-methylpyrrolidin-1-yl)-[2-(1-oxido-5-phenylpyridin-1-ium-2-yl)-1,3-thiazol-4-yl]methanone?
(2-methylpyrrolidin-1-yl)-[2-(1-oxido-5-phenylpyridin-1-ium-2-yl)-1,3-thiazol-4-yl]methanone has a molecular weight of 365.46 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylpyrrolidin-1-yl)-[2-(1-oxido-5-phenylpyridin-1-ium-2-yl)-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 24804195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).