[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate

C18H21N3O3S — CID 2541716

IUPAC[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(C)c(C(=O)OCC(=O)N2CCN(c3ccccc3)CC2)s1
InChIInChI=1S/C18H21N3O3S/c1-13-17(25-14(2)19-13)18(23)24-12-16(22)21-10-8-20(9-11-21)15-6-4-3-5-7-15/h3-7H,8-12H2,1-2H3
InChIKeyGIKRMLRJKZJZKC-UHFFFAOYSA-N
MW359.45 g/mol
LogP2.27
Rot. Bonds4

About [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate

[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate (PubChem CID 2541716) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
PubChem CID2541716
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Name[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(C)c(C(=O)OCC(=O)N2CCN(c3ccccc3)CC2)s1
InChIInChI=1S/C18H21N3O3S/c1-13-17(25-14(2)19-13)18(23)24-12-16(22)21-10-8-20(9-11-21)15-6-4-3-5-7-15/h3-7H,8-12H2,1-2H3
InChIKeyGIKRMLRJKZJZKC-UHFFFAOYSA-N
XLogP2.27
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate?
The IUPAC name of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate (CID 2541716) is [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate is Cc1nc(C)c(C(=O)OCC(=O)N2CCN(c3ccccc3)CC2)s1.
What is the InChIKey of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate?
The InChIKey is GIKRMLRJKZJZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-13-17(25-14(2)19-13)18(23)24-12-16(22)21-10-8-20(9-11-21)15-6-4-3-5-7-15/h3-7H,8-12H2,1-2H3.
What are the key properties of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate?
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate has a molecular weight of 359.45 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 2541716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).