4-benzyl-1-[[6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]methyl]piperazin-2-one

C23H21N5O3S — CID 59679956

IUPAC4-benzyl-1-[[6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]methyl]piperazin-2-one
SMILESO=C1CN(Cc2ccccc2)CCN1Cc1csc2nc(-c3ccccc3[N+](=O)[O-])cn12
InChIInChI=1S/C23H21N5O3S/c29-22-15-25(12-17-6-2-1-3-7-17)10-11-26(22)13-18-16-32-23-24-20(14-27(18)23)19-8-4-5-9-21(19)28(30)31/h1-9,14,16H,10-13,15H2
InChIKeyWYFHFIHTYOHGHU-UHFFFAOYSA-N
MW447.52 g/mol
LogP3.82
Rot. Bonds6

About 4-benzyl-1-[[6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]methyl]piperazin-2-one

4-benzyl-1-[[6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]methyl]piperazin-2-one (PubChem CID 59679956) has the molecular formula C23H21N5O3S and a molecular weight of 447.52 g/mol. Its IUPAC name is 4-benzyl-1-[[6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]methyl]piperazin-2-one.

Molecular Properties

Compound Name4-benzyl-1-[[6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]methyl]piperazin-2-one
PubChem CID59679956
Molecular FormulaC23H21N5O3S
Molecular Weight447.52 g/mol
Exact Mass447.14
IUPAC Name4-benzyl-1-[[6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]methyl]piperazin-2-one
SMILESO=C1CN(Cc2ccccc2)CCN1Cc1csc2nc(-c3ccccc3[N+](=O)[O-])cn12
InChIInChI=1S/C23H21N5O3S/c29-22-15-25(12-17-6-2-1-3-7-17)10-11-26(22)13-18-16-32-23-24-20(14-27(18)23)19-8-4-5-9-21(19)28(30)31/h1-9,14,16H,10-13,15H2
InChIKeyWYFHFIHTYOHGHU-UHFFFAOYSA-N
XLogP3.82
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[[6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]methyl]piperazine-1-carboxylate
CID 25232525
N-methyl-N-[[6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]methyl]butan-1-amine
CID 143409702
tert-butyl 4-[2-[6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]ethyl]piperazine-1-carboxylate;2-[6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]ethanol
CID 157488923
tert-butyl formate;6-(2-nitrophenyl)-3-(2-piperazin-1-ylethyl)imidazo[2,1-b][1,3]thiazole
CID 160960674
3-(chloromethyl)-6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazole;N-[2-[3-(imidazol-1-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]quinoxaline-2-carboxamide
CID 159697692
4-benzyl-1-ethylpiperazin-2-one;ethane
CID 143408188
1-benzyl-4-(4-nitro-1H-pyrazol-5-yl)piperazine
CID 4767803
(3E)-1-benzyl-3-[(2-nitrophenyl)methylidene]piperidin-4-one
CID 110537492
1-benzyl-4-(2-nitrophenyl)piperazine
CID 518171
1-benzyl-4-(pyridin-2-ylmethyl)piperazin-2-one
CID 154580851
(4-benzylpiperazin-1-yl)-[6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]methanone
CID 29356769
1-benzyl-2,5-bis(2-nitrophenyl)pyrrole
CID 141232872

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-[[6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]methyl]piperazin-2-one?
The IUPAC name of 4-benzyl-1-[[6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]methyl]piperazin-2-one (CID 59679956) is 4-benzyl-1-[[6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]methyl]piperazin-2-one.
What is the SMILES notation for 4-benzyl-1-[[6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]methyl]piperazin-2-one?
The canonical SMILES for 4-benzyl-1-[[6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]methyl]piperazin-2-one is O=C1CN(Cc2ccccc2)CCN1Cc1csc2nc(-c3ccccc3[N+](=O)[O-])cn12.
What is the InChIKey of 4-benzyl-1-[[6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]methyl]piperazin-2-one?
The InChIKey is WYFHFIHTYOHGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O3S/c29-22-15-25(12-17-6-2-1-3-7-17)10-11-26(22)13-18-16-32-23-24-20(14-27(18)23)19-8-4-5-9-21(19)28(30)31/h1-9,14,16H,10-13,15H2.
What are the key properties of 4-benzyl-1-[[6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]methyl]piperazin-2-one?
4-benzyl-1-[[6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]methyl]piperazin-2-one has a molecular weight of 447.52 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-[[6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]methyl]piperazin-2-one is sourced from PubChem (CID 59679956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).