[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(3-methylbutylamino)-1,3-thiazole-4-carboxylate

C21H28N4O3S — CID 7836114

IUPAC[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(3-methylbutylamino)-1,3-thiazole-4-carboxylate
SMILESCC(C)CCNc1nc(C(=O)OCC(=O)N2CCN(c3ccccc3)CC2)cs1
InChIInChI=1S/C21H28N4O3S/c1-16(2)8-9-22-21-23-18(15-29-21)20(27)28-14-19(26)25-12-10-24(11-13-25)17-6-4-3-5-7-17/h3-7,15-16H,8-14H2,1-2H3,(H,22,23)
InChIKeyLLXNPTCJHCQTAO-UHFFFAOYSA-N
MW416.55 g/mol
LogP3.11
Rot. Bonds8

About [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(3-methylbutylamino)-1,3-thiazole-4-carboxylate

[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(3-methylbutylamino)-1,3-thiazole-4-carboxylate (PubChem CID 7836114) has the molecular formula C21H28N4O3S and a molecular weight of 416.55 g/mol. Its IUPAC name is [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(3-methylbutylamino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(3-methylbutylamino)-1,3-thiazole-4-carboxylate
PubChem CID7836114
Molecular FormulaC21H28N4O3S
Molecular Weight416.55 g/mol
Exact Mass416.19
IUPAC Name[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(3-methylbutylamino)-1,3-thiazole-4-carboxylate
SMILESCC(C)CCNc1nc(C(=O)OCC(=O)N2CCN(c3ccccc3)CC2)cs1
InChIInChI=1S/C21H28N4O3S/c1-16(2)8-9-22-21-23-18(15-29-21)20(27)28-14-19(26)25-12-10-24(11-13-25)17-6-4-3-5-7-17/h3-7,15-16H,8-14H2,1-2H3,(H,22,23)
InChIKeyLLXNPTCJHCQTAO-UHFFFAOYSA-N
XLogP3.11
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(3-methylbutylamino)-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

(2-morpholin-4-yl-2-oxoethyl) 2-(benzylamino)-1,3-thiazole-4-carboxylate
CID 7957322
ethyl 2-(3-methylbutylamino)-1,3-thiazole-4-carboxylate
CID 78907467
[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 55312180
[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 7469022
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] quinoxaline-2-carboxylate
CID 23915883
4-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]pentanamide
CID 51097137
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-phenyl-1,3-thiazole-4-carboxylate
CID 8542517
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 1-methylpyrrole-2-carboxylate
CID 2526458
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-(3-methylbutylamino)-1,3-thiazole-4-carboxylate
CID 40820526
2-(1-phenylethylamino)-1-(4-phenylpiperazin-1-yl)ethanone
CID 108997260
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 1-methylindole-3-carboxylate
CID 40703975
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(3,4-dimethylbenzoyl)benzoate
CID 29352285

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(3-methylbutylamino)-1,3-thiazole-4-carboxylate?
The IUPAC name of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(3-methylbutylamino)-1,3-thiazole-4-carboxylate (CID 7836114) is [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(3-methylbutylamino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(3-methylbutylamino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(3-methylbutylamino)-1,3-thiazole-4-carboxylate is CC(C)CCNc1nc(C(=O)OCC(=O)N2CCN(c3ccccc3)CC2)cs1.
What is the InChIKey of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(3-methylbutylamino)-1,3-thiazole-4-carboxylate?
The InChIKey is LLXNPTCJHCQTAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3S/c1-16(2)8-9-22-21-23-18(15-29-21)20(27)28-14-19(26)25-12-10-24(11-13-25)17-6-4-3-5-7-17/h3-7,15-16H,8-14H2,1-2H3,(H,22,23).
What are the key properties of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(3-methylbutylamino)-1,3-thiazole-4-carboxylate?
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(3-methylbutylamino)-1,3-thiazole-4-carboxylate has a molecular weight of 416.55 g/mol, XLogP of 3.11, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(3-methylbutylamino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 7836114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).