[(2S)-4-benzyl-2-methylpiperazin-4-ium-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone

C20H22N3OS2+ — CID 7194746

IUPAC[(2S)-4-benzyl-2-methylpiperazin-4-ium-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone
SMILESC[C@H]1C[NH+](Cc2ccccc2)CCN1C(=O)c1csc(-c2cccs2)n1
InChIInChI=1S/C20H21N3OS2/c1-15-12-22(13-16-6-3-2-4-7-16)9-10-23(15)20(24)17-14-26-19(21-17)18-8-5-11-25-18/h2-8,11,14-15H,9-10,12-13H2,1H3/p+1/t15-/m0/s1
InChIKeyWNKZWTHPYLQNMV-HNNXBMFYSA-O
MW384.55 g/mol
LogP2.80
Rot. Bonds4

About [(2S)-4-benzyl-2-methylpiperazin-4-ium-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone

[(2S)-4-benzyl-2-methylpiperazin-4-ium-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone (PubChem CID 7194746) has the molecular formula C20H22N3OS2+ and a molecular weight of 384.55 g/mol. Its IUPAC name is [(2S)-4-benzyl-2-methylpiperazin-4-ium-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[(2S)-4-benzyl-2-methylpiperazin-4-ium-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone
PubChem CID7194746
Molecular FormulaC20H22N3OS2+
Molecular Weight384.55 g/mol
Exact Mass384.12
IUPAC Name[(2S)-4-benzyl-2-methylpiperazin-4-ium-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone
SMILESC[C@H]1C[NH+](Cc2ccccc2)CCN1C(=O)c1csc(-c2cccs2)n1
InChIInChI=1S/C20H21N3OS2/c1-15-12-22(13-16-6-3-2-4-7-16)9-10-23(15)20(24)17-14-26-19(21-17)18-8-5-11-25-18/h2-8,11,14-15H,9-10,12-13H2,1H3/p+1/t15-/m0/s1
InChIKeyWNKZWTHPYLQNMV-HNNXBMFYSA-O
XLogP2.80
TPSA37.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3R)-2-methyl-1-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)piperidine-3-carboxylic acid
CID 122116190
(2,3-dimethylpiperazin-1-yl)-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone
CID 120569866
2-[1-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)pyrrolidin-2-yl]acetic acid
CID 61371467
[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone
CID 81208179
[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone
CID 79029130
[2-(hydroxymethyl)pyrrolidin-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone
CID 61409006
phenyl-[4-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)piperazin-1-yl]methanone
CID 78813030
4-methyl-1-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 63720117
[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone
CID 56745375
(2R,4R)-4-hydroxy-1-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 79000253
[(1R)-1-ethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone
CID 96578460
[(3S)-3-hydroxypiperidin-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone
CID 107224496

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-benzyl-2-methylpiperazin-4-ium-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone?
The IUPAC name of [(2S)-4-benzyl-2-methylpiperazin-4-ium-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone (CID 7194746) is [(2S)-4-benzyl-2-methylpiperazin-4-ium-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [(2S)-4-benzyl-2-methylpiperazin-4-ium-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone?
The canonical SMILES for [(2S)-4-benzyl-2-methylpiperazin-4-ium-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone is C[C@H]1C[NH+](Cc2ccccc2)CCN1C(=O)c1csc(-c2cccs2)n1.
What is the InChIKey of [(2S)-4-benzyl-2-methylpiperazin-4-ium-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone?
The InChIKey is WNKZWTHPYLQNMV-HNNXBMFYSA-O. The full InChI is InChI=1S/C20H21N3OS2/c1-15-12-22(13-16-6-3-2-4-7-16)9-10-23(15)20(24)17-14-26-19(21-17)18-8-5-11-25-18/h2-8,11,14-15H,9-10,12-13H2,1H3/p+1/t15-/m0/s1.
What are the key properties of [(2S)-4-benzyl-2-methylpiperazin-4-ium-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone?
[(2S)-4-benzyl-2-methylpiperazin-4-ium-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone has a molecular weight of 384.55 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-benzyl-2-methylpiperazin-4-ium-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 7194746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).