[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]-dimethyl-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethyl]azanium

C21H27N4OS+ — CID 22563480

IUPAC[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]-dimethyl-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethyl]azanium
SMILESCc1sc(-c2ccccc2)nc1CC[N+](C)(C)CC(=O)N1CCCC1C#N
InChIInChI=1S/C21H27N4OS/c1-16-19(23-21(27-16)17-8-5-4-6-9-17)11-13-25(2,3)15-20(26)24-12-7-10-18(24)14-22/h4-6,8-9,18H,7,10-13,15H2,1-3H3/q+1
InChIKeyXFPXMINOPYSVBK-UHFFFAOYSA-N
MW383.54 g/mol
LogP3.25
Rot. Bonds6

About [2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]-dimethyl-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethyl]azanium

[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]-dimethyl-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethyl]azanium (PubChem CID 22563480) has the molecular formula C21H27N4OS+ and a molecular weight of 383.54 g/mol. Its IUPAC name is [2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]-dimethyl-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethyl]azanium.

Molecular Properties

Compound Name[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]-dimethyl-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethyl]azanium
PubChem CID22563480
Molecular FormulaC21H27N4OS+
Molecular Weight383.54 g/mol
Exact Mass383.19
IUPAC Name[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]-dimethyl-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethyl]azanium
SMILESCc1sc(-c2ccccc2)nc1CC[N+](C)(C)CC(=O)N1CCCC1C#N
InChIInChI=1S/C21H27N4OS/c1-16-19(23-21(27-16)17-8-5-4-6-9-17)11-13-25(2,3)15-20(26)24-12-7-10-18(24)14-22/h4-6,8-9,18H,7,10-13,15H2,1-3H3/q+1
InChIKeyXFPXMINOPYSVBK-UHFFFAOYSA-N
XLogP3.25
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 53.25
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

(2S)-1-[2-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethylamino]acetyl]pyrrolidine-2-carbonitrile
CID 66762942
[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]-dimethyl-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]azanium
CID 22563328
2-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethylamino]-1-pyrrolidin-1-ylethanone
CID 141089138
(2S)-1-[2-(4-phenyltriazol-1-yl)acetyl]pyrrolidine-2-carbonitrile
CID 90655548
1-[2-[[1-(1,5-dimethyl-2-phenylimidazol-4-yl)-2-methylpropan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 69112199
1-[2-[methyl(2-phenylethyl)amino]acetyl]pyrrolidine-2-carbonitrile
CID 22563410
2-[5-methyl-2-(4-phenylphenyl)-1,3-thiazol-4-yl]ethanol
CID 22633505
(2S)-1-[2-[[1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]cyclopropyl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 66763413
[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-dimethyl-[3-(4-pyridin-3-ylimidazol-1-yl)propyl]azanium;methanesulfonic acid
CID 90135002
(2S)-1-(2-anilinoacetyl)pyrrolidine-2-carbonitrile
CID 71567750
5-methyl-2-(4-phenylphenyl)-4-propyl-1,3-thiazole
CID 142193708
1-(2,3-dihydro-1H-indene-2-carbonyl)pyrrolidine-2-carbonitrile
CID 106892896

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]-dimethyl-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethyl]azanium?
The IUPAC name of [2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]-dimethyl-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethyl]azanium (CID 22563480) is [2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]-dimethyl-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethyl]azanium.
What is the SMILES notation for [2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]-dimethyl-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethyl]azanium?
The canonical SMILES for [2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]-dimethyl-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethyl]azanium is Cc1sc(-c2ccccc2)nc1CC[N+](C)(C)CC(=O)N1CCCC1C#N.
What is the InChIKey of [2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]-dimethyl-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethyl]azanium?
The InChIKey is XFPXMINOPYSVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N4OS/c1-16-19(23-21(27-16)17-8-5-4-6-9-17)11-13-25(2,3)15-20(26)24-12-7-10-18(24)14-22/h4-6,8-9,18H,7,10-13,15H2,1-3H3/q+1.
What are the key properties of [2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]-dimethyl-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethyl]azanium?
[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]-dimethyl-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethyl]azanium has a molecular weight of 383.54 g/mol, XLogP of 3.25, 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-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethyl]azanium is sourced from PubChem (CID 22563480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).