2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide

C21H27F3N4O2S — CID 30486287

IUPAC2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESCC(C)(C)c1csc(CN2CCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)n1
InChIInChI=1S/C21H27F3N4O2S/c1-20(2,3)17-14-31-19(26-17)13-28-10-8-27(9-11-28)12-18(29)25-15-4-6-16(7-5-15)30-21(22,23)24/h4-7,14H,8-13H2,1-3H3,(H,25,29)
InChIKeyYKXIFTBIBUWDSG-UHFFFAOYSA-N
MW456.53 g/mol
LogP4.10
Rot. Bonds6

About 2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide

2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide (PubChem CID 30486287) has the molecular formula C21H27F3N4O2S and a molecular weight of 456.53 g/mol. Its IUPAC name is 2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
PubChem CID30486287
Molecular FormulaC21H27F3N4O2S
Molecular Weight456.53 g/mol
Exact Mass456.18
IUPAC Name2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESCC(C)(C)c1csc(CN2CCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)n1
InChIInChI=1S/C21H27F3N4O2S/c1-20(2,3)17-14-31-19(26-17)13-28-10-8-27(9-11-28)12-18(29)25-15-4-6-16(7-5-15)30-21(22,23)24/h4-7,14H,8-13H2,1-3H3,(H,25,29)
InChIKeyYKXIFTBIBUWDSG-UHFFFAOYSA-N
XLogP4.10
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.53
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The IUPAC name of 2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide (CID 30486287) is 2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide.
What is the SMILES notation for 2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The canonical SMILES for 2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide is CC(C)(C)c1csc(CN2CCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)n1.
What is the InChIKey of 2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is YKXIFTBIBUWDSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N4O2S/c1-20(2,3)17-14-31-19(26-17)13-28-10-8-27(9-11-28)12-18(29)25-15-4-6-16(7-5-15)30-21(22,23)24/h4-7,14H,8-13H2,1-3H3,(H,25,29).
What are the key properties of 2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 456.53 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 30486287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).