N-(2-phenoxyethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-thiazole-4-carboxamide

C21H23N5O2S — CID 117083775

IUPACN-(2-phenoxyethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-thiazole-4-carboxamide
SMILESO=C(NCCOc1ccccc1)c1csc(N2CCN(c3ccccn3)CC2)n1
InChIInChI=1S/C21H23N5O2S/c27-20(23-10-15-28-17-6-2-1-3-7-17)18-16-29-21(24-18)26-13-11-25(12-14-26)19-8-4-5-9-22-19/h1-9,16H,10-15H2,(H,23,27)
InChIKeyLATLGRZPUXYBFV-UHFFFAOYSA-N
MW409.52 g/mol
LogP2.67
Rot. Bonds7

About N-(2-phenoxyethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-thiazole-4-carboxamide

N-(2-phenoxyethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-thiazole-4-carboxamide (PubChem CID 117083775) has the molecular formula C21H23N5O2S and a molecular weight of 409.52 g/mol. Its IUPAC name is N-(2-phenoxyethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-phenoxyethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-thiazole-4-carboxamide
PubChem CID117083775
Molecular FormulaC21H23N5O2S
Molecular Weight409.52 g/mol
Exact Mass409.16
IUPAC NameN-(2-phenoxyethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-thiazole-4-carboxamide
SMILESO=C(NCCOc1ccccc1)c1csc(N2CCN(c3ccccn3)CC2)n1
InChIInChI=1S/C21H23N5O2S/c27-20(23-10-15-28-17-6-2-1-3-7-17)18-16-29-21(24-18)26-13-11-25(12-14-26)19-8-4-5-9-22-19/h1-9,16H,10-15H2,(H,23,27)
InChIKeyLATLGRZPUXYBFV-UHFFFAOYSA-N
XLogP2.67
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-phenoxyethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(2-phenoxyethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-thiazole-4-carboxamide (CID 117083775) is N-(2-phenoxyethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(2-phenoxyethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(2-phenoxyethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-thiazole-4-carboxamide is O=C(NCCOc1ccccc1)c1csc(N2CCN(c3ccccn3)CC2)n1.
What is the InChIKey of N-(2-phenoxyethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is LATLGRZPUXYBFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2S/c27-20(23-10-15-28-17-6-2-1-3-7-17)18-16-29-21(24-18)26-13-11-25(12-14-26)19-8-4-5-9-22-19/h1-9,16H,10-15H2,(H,23,27).
What are the key properties of N-(2-phenoxyethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-thiazole-4-carboxamide?
N-(2-phenoxyethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 409.52 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenoxyethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 117083775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).