1-[4-[2-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]pyrrolidin-2-one

C21H27N4O2S+ — CID 9162682

IUPAC1-[4-[2-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]pyrrolidin-2-one
SMILESCc1ccccc1C[NH+]1CCN(C(=O)Cc2csc(N3CCCC3=O)n2)CC1
InChIInChI=1S/C21H26N4O2S/c1-16-5-2-3-6-17(16)14-23-9-11-24(12-10-23)20(27)13-18-15-28-21(22-18)25-8-4-7-19(25)26/h2-3,5-6,15H,4,7-14H2,1H3/p+1
InChIKeyJZHGWEWYZXHVOS-UHFFFAOYSA-O
MW399.54 g/mol
LogP1.05
Rot. Bonds5

About 1-[4-[2-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]pyrrolidin-2-one

1-[4-[2-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]pyrrolidin-2-one (PubChem CID 9162682) has the molecular formula C21H27N4O2S+ and a molecular weight of 399.54 g/mol. Its IUPAC name is 1-[4-[2-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-[2-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]pyrrolidin-2-one
PubChem CID9162682
Molecular FormulaC21H27N4O2S+
Molecular Weight399.54 g/mol
Exact Mass399.18
IUPAC Name1-[4-[2-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]pyrrolidin-2-one
SMILESCc1ccccc1C[NH+]1CCN(C(=O)Cc2csc(N3CCCC3=O)n2)CC1
InChIInChI=1S/C21H26N4O2S/c1-16-5-2-3-6-17(16)14-23-9-11-24(12-10-23)20(27)13-18-15-28-21(22-18)25-8-4-7-19(25)26/h2-3,5-6,15H,4,7-14H2,1H3/p+1
InChIKeyJZHGWEWYZXHVOS-UHFFFAOYSA-O
XLogP1.05
TPSA57.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]pyrrolidin-2-one
CID 134021655
1-[4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]pyrrolidin-2-one
CID 39967713
1-[4-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]pyrrolidin-2-one
CID 27048907
1-[4-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]-1,3-thiazol-2-yl]pyrrolidin-2-one
CID 9476792
1-[4-[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]pyrrolidin-2-one
CID 27757486
1-[4-[2-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]pyrrolidin-2-one
CID 134029959
1-[4-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]pyrrolidin-2-one
CID 55518283
1-[4-[2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]pyrrolidin-2-one
CID 166192477
N-(3-methoxypropyl)-2-[4-[2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetyl]piperazin-1-yl]acetamide
CID 55429014
1-[4-[2-oxo-2-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]ethyl]-1,3-thiazol-2-yl]pyrrolidin-2-one
CID 55682803
1-[4-[2-[(4R)-4-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]pyrrolidin-2-one
CID 39006441
N-[(2-bromophenyl)methyl]-N-methyl-2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetamide
CID 31215669

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]pyrrolidin-2-one?
The IUPAC name of 1-[4-[2-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]pyrrolidin-2-one (CID 9162682) is 1-[4-[2-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[4-[2-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[4-[2-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]pyrrolidin-2-one is Cc1ccccc1C[NH+]1CCN(C(=O)Cc2csc(N3CCCC3=O)n2)CC1.
What is the InChIKey of 1-[4-[2-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]pyrrolidin-2-one?
The InChIKey is JZHGWEWYZXHVOS-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H26N4O2S/c1-16-5-2-3-6-17(16)14-23-9-11-24(12-10-23)20(27)13-18-15-28-21(22-18)25-8-4-7-19(25)26/h2-3,5-6,15H,4,7-14H2,1H3/p+1.
What are the key properties of 1-[4-[2-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]pyrrolidin-2-one?
1-[4-[2-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]pyrrolidin-2-one has a molecular weight of 399.54 g/mol, XLogP of 1.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 9162682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).