[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate

C24H25N3O3S2 — CID 46562684

IUPAC[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
SMILESO=C(OCC(=O)N1CCN(Cc2ccccc2)CC1)c1ccccc1SCc1cscn1
InChIInChI=1S/C24H25N3O3S2/c28-23(27-12-10-26(11-13-27)14-19-6-2-1-3-7-19)15-30-24(29)21-8-4-5-9-22(21)32-17-20-16-31-18-25-20/h1-9,16,18H,10-15,17H2
InChIKeyHKUMXLBGCDPGOQ-UHFFFAOYSA-N
MW467.62 g/mol
LogP3.94
Rot. Bonds8

About [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate

[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate (PubChem CID 46562684) has the molecular formula C24H25N3O3S2 and a molecular weight of 467.62 g/mol. Its IUPAC name is [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate.

Molecular Properties

Compound Name[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
PubChem CID46562684
Molecular FormulaC24H25N3O3S2
Molecular Weight467.62 g/mol
Exact Mass467.13
IUPAC Name[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
SMILESO=C(OCC(=O)N1CCN(Cc2ccccc2)CC1)c1ccccc1SCc1cscn1
InChIInChI=1S/C24H25N3O3S2/c28-23(27-12-10-26(11-13-27)14-19-6-2-1-3-7-19)15-30-24(29)21-8-4-5-9-22(21)32-17-20-16-31-18-25-20/h1-9,16,18H,10-15,17H2
InChIKeyHKUMXLBGCDPGOQ-UHFFFAOYSA-N
XLogP3.94
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.62
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-[2-(1,3-thiazol-4-ylmethylsulfanyl)phenyl]methanone
CID 30767973
[2-(2-methoxyphenyl)-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 18155241
(3,5-dimethylphenyl)methyl 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 18206166
N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
CID 36543881
[2-oxo-2-(pentan-3-ylamino)ethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 18155250
[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate
CID 55479799
[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate
CID 46561441
[4-(quinolin-8-ylmethyl)piperazin-1-yl]-[2-(1,3-thiazol-4-ylmethylsulfanyl)phenyl]methanone
CID 55536453
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 30392570
[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2,4-dichlorobenzoate
CID 55476319
[2-(2,5-dichloroanilino)-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 55523255
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 55522233

Frequently Asked Questions

What is the IUPAC name of [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate?
The IUPAC name of [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate (CID 46562684) is [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate.
What is the SMILES notation for [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate?
The canonical SMILES for [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate is O=C(OCC(=O)N1CCN(Cc2ccccc2)CC1)c1ccccc1SCc1cscn1.
What is the InChIKey of [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate?
The InChIKey is HKUMXLBGCDPGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3S2/c28-23(27-12-10-26(11-13-27)14-19-6-2-1-3-7-19)15-30-24(29)21-8-4-5-9-22(21)32-17-20-16-31-18-25-20/h1-9,16,18H,10-15,17H2.
What are the key properties of [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate?
[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate has a molecular weight of 467.62 g/mol, XLogP of 3.94, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate is sourced from PubChem (CID 46562684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).