[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]-dimethyl-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]azanium

C20H25N4OS+ — CID 22563328

IUPAC[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]-dimethyl-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]azanium
SMILESC[N+](C)(CCc1csc(-c2ccccc2)n1)CC(=O)N1CCCC1C#N
InChIInChI=1S/C20H25N4OS/c1-24(2,14-19(25)23-11-6-9-18(23)13-21)12-10-17-15-26-20(22-17)16-7-4-3-5-8-16/h3-5,7-8,15,18H,6,9-12,14H2,1-2H3/q+1
InChIKeyCGSHYAMBQYXJOR-UHFFFAOYSA-N
MW369.51 g/mol
LogP2.94
Rot. Bonds6

About [2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]-dimethyl-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]azanium

[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]-dimethyl-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]azanium (PubChem CID 22563328) has the molecular formula C20H25N4OS+ and a molecular weight of 369.51 g/mol. Its IUPAC name is [2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]-dimethyl-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]azanium.

Molecular Properties

Compound Name[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]-dimethyl-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]azanium
PubChem CID22563328
Molecular FormulaC20H25N4OS+
Molecular Weight369.51 g/mol
Exact Mass369.17
IUPAC Name[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]-dimethyl-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]azanium
SMILESC[N+](C)(CCc1csc(-c2ccccc2)n1)CC(=O)N1CCCC1C#N
InChIInChI=1S/C20H25N4OS/c1-24(2,14-19(25)23-11-6-9-18(23)13-21)12-10-17-15-26-20(22-17)16-7-4-3-5-8-16/h3-5,7-8,15,18H,6,9-12,14H2,1-2H3/q+1
InChIKeyCGSHYAMBQYXJOR-UHFFFAOYSA-N
XLogP2.94
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]-dimethyl-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethyl]azanium
CID 22563480
(2S)-1-[2-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethylamino]acetyl]pyrrolidine-2-carbonitrile
CID 66762942
(2R)-1-(3-phenylpropanoyl)-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide
CID 50831558
1-[2-(4-chlorophenyl)acetyl]-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide
CID 75554503
(2S)-1-[2-(4-phenyltriazol-1-yl)acetyl]pyrrolidine-2-carbonitrile
CID 90655548
1-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]piperidine-2-carboxylic acid
CID 119175967
(3S)-1-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]piperidine-3-carboxylic acid
CID 29136377
2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-1-(2-phenylpyrrolidin-1-yl)ethanone
CID 55495719
1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(2-phenyl-1,3-thiazol-4-yl)ethanone
CID 46975041
1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(2-phenyl-1,3-thiazol-4-yl)ethanone
CID 51600193
(2R)-1-(3,4-dimethylbenzoyl)-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide
CID 50831663
[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-dimethyl-[3-(4-pyridin-3-ylimidazol-1-yl)propyl]azanium;methanesulfonic acid
CID 90135002

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]-dimethyl-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]azanium?
The IUPAC name of [2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]-dimethyl-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]azanium (CID 22563328) is [2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]-dimethyl-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]azanium.
What is the SMILES notation for [2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]-dimethyl-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]azanium?
The canonical SMILES for [2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]-dimethyl-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]azanium is C[N+](C)(CCc1csc(-c2ccccc2)n1)CC(=O)N1CCCC1C#N.
What is the InChIKey of [2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]-dimethyl-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]azanium?
The InChIKey is CGSHYAMBQYXJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N4OS/c1-24(2,14-19(25)23-11-6-9-18(23)13-21)12-10-17-15-26-20(22-17)16-7-4-3-5-8-16/h3-5,7-8,15,18H,6,9-12,14H2,1-2H3/q+1.
What are the key properties of [2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]-dimethyl-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]azanium?
[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]-dimethyl-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]azanium has a molecular weight of 369.51 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]-dimethyl-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]azanium is sourced from PubChem (CID 22563328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).