1-[4-[4-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carbonyl]piperazin-1-yl]ethanone

C18H18F3N3O3S — CID 42535517

IUPAC1-[4-[4-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carbonyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2sc(-c3ccc(OC(F)(F)F)cc3)nc2C)CC1
InChIInChI=1S/C18H18F3N3O3S/c1-11-15(17(26)24-9-7-23(8-10-24)12(2)25)28-16(22-11)13-3-5-14(6-4-13)27-18(19,20)21/h3-6H,7-10H2,1-2H3
InChIKeyRMYBIEHYYQZWHM-UHFFFAOYSA-N
MW413.42 g/mol
LogP3.32
Rot. Bonds3

About 1-[4-[4-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carbonyl]piperazin-1-yl]ethanone

1-[4-[4-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carbonyl]piperazin-1-yl]ethanone (PubChem CID 42535517) has the molecular formula C18H18F3N3O3S and a molecular weight of 413.42 g/mol. Its IUPAC name is 1-[4-[4-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carbonyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carbonyl]piperazin-1-yl]ethanone
PubChem CID42535517
Molecular FormulaC18H18F3N3O3S
Molecular Weight413.42 g/mol
Exact Mass413.10
IUPAC Name1-[4-[4-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carbonyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2sc(-c3ccc(OC(F)(F)F)cc3)nc2C)CC1
InChIInChI=1S/C18H18F3N3O3S/c1-11-15(17(26)24-9-7-23(8-10-24)12(2)25)28-16(22-11)13-3-5-14(6-4-13)27-18(19,20)21/h3-6H,7-10H2,1-2H3
InChIKeyRMYBIEHYYQZWHM-UHFFFAOYSA-N
XLogP3.32
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.42
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carbonyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carbonyl]piperazin-1-yl]ethanone (CID 42535517) is 1-[4-[4-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carbonyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carbonyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carbonyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(C(=O)c2sc(-c3ccc(OC(F)(F)F)cc3)nc2C)CC1.
What is the InChIKey of 1-[4-[4-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carbonyl]piperazin-1-yl]ethanone?
The InChIKey is RMYBIEHYYQZWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O3S/c1-11-15(17(26)24-9-7-23(8-10-24)12(2)25)28-16(22-11)13-3-5-14(6-4-13)27-18(19,20)21/h3-6H,7-10H2,1-2H3.
What are the key properties of 1-[4-[4-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carbonyl]piperazin-1-yl]ethanone?
1-[4-[4-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carbonyl]piperazin-1-yl]ethanone has a molecular weight of 413.42 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carbonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 42535517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).