2-[4-[2-(4-tert-butylphenoxy)ethyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)acetamide

C21H30N4O2S — CID 90643650

IUPAC2-[4-[2-(4-tert-butylphenoxy)ethyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)acetamide
SMILESCC(C)(C)c1ccc(OCCN2CCN(CC(=O)Nc3nccs3)CC2)cc1
InChIInChI=1S/C21H30N4O2S/c1-21(2,3)17-4-6-18(7-5-17)27-14-13-24-9-11-25(12-10-24)16-19(26)23-20-22-8-15-28-20/h4-8,15H,9-14,16H2,1-3H3,(H,22,23,26)
InChIKeyNIJFUZXPXGSSOE-UHFFFAOYSA-N
MW402.56 g/mol
LogP3.08
Rot. Bonds7

About 2-[4-[2-(4-tert-butylphenoxy)ethyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)acetamide

2-[4-[2-(4-tert-butylphenoxy)ethyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 90643650) has the molecular formula C21H30N4O2S and a molecular weight of 402.56 g/mol. Its IUPAC name is 2-[4-[2-(4-tert-butylphenoxy)ethyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[4-[2-(4-tert-butylphenoxy)ethyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)acetamide
PubChem CID90643650
Molecular FormulaC21H30N4O2S
Molecular Weight402.56 g/mol
Exact Mass402.21
IUPAC Name2-[4-[2-(4-tert-butylphenoxy)ethyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)acetamide
SMILESCC(C)(C)c1ccc(OCCN2CCN(CC(=O)Nc3nccs3)CC2)cc1
InChIInChI=1S/C21H30N4O2S/c1-21(2,3)17-4-6-18(7-5-17)27-14-13-24-9-11-25(12-10-24)16-19(26)23-20-22-8-15-28-20/h4-8,15H,9-14,16H2,1-3H3,(H,22,23,26)
InChIKeyNIJFUZXPXGSSOE-UHFFFAOYSA-N
XLogP3.08
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-tert-butylphenoxy)ethyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[4-[2-(4-tert-butylphenoxy)ethyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)acetamide (CID 90643650) is 2-[4-[2-(4-tert-butylphenoxy)ethyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[4-[2-(4-tert-butylphenoxy)ethyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[4-[2-(4-tert-butylphenoxy)ethyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)acetamide is CC(C)(C)c1ccc(OCCN2CCN(CC(=O)Nc3nccs3)CC2)cc1.
What is the InChIKey of 2-[4-[2-(4-tert-butylphenoxy)ethyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is NIJFUZXPXGSSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2S/c1-21(2,3)17-4-6-18(7-5-17)27-14-13-24-9-11-25(12-10-24)16-19(26)23-20-22-8-15-28-20/h4-8,15H,9-14,16H2,1-3H3,(H,22,23,26).
What are the key properties of 2-[4-[2-(4-tert-butylphenoxy)ethyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)acetamide?
2-[4-[2-(4-tert-butylphenoxy)ethyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 402.56 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-tert-butylphenoxy)ethyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 90643650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).