N-methyl-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3-thiazole-5-carboxamide

C17H17F3N4O2S — CID 45487353

IUPACN-methyl-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3-thiazole-5-carboxamide
SMILESCNC(=O)c1cnc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)s1
InChIInChI=1S/C17H17F3N4O2S/c1-21-14(25)13-10-22-16(27-13)24-8-6-23(7-9-24)15(26)11-4-2-3-5-12(11)17(18,19)20/h2-5,10H,6-9H2,1H3,(H,21,25)
InChIKeyWDBWESHSYASXHU-UHFFFAOYSA-N
MW398.41 g/mol
LogP2.48
Rot. Bonds3

About N-methyl-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3-thiazole-5-carboxamide

N-methyl-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3-thiazole-5-carboxamide (PubChem CID 45487353) has the molecular formula C17H17F3N4O2S and a molecular weight of 398.41 g/mol. Its IUPAC name is N-methyl-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-methyl-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3-thiazole-5-carboxamide
PubChem CID45487353
Molecular FormulaC17H17F3N4O2S
Molecular Weight398.41 g/mol
Exact Mass398.10
IUPAC NameN-methyl-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3-thiazole-5-carboxamide
SMILESCNC(=O)c1cnc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)s1
InChIInChI=1S/C17H17F3N4O2S/c1-21-14(25)13-10-22-16(27-13)24-8-6-23(7-9-24)15(26)11-4-2-3-5-12(11)17(18,19)20/h2-5,10H,6-9H2,1H3,(H,21,25)
InChIKeyWDBWESHSYASXHU-UHFFFAOYSA-N
XLogP2.48
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-methyl-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3-thiazole-5-carboxamide (CID 45487353) is N-methyl-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-methyl-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-methyl-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3-thiazole-5-carboxamide is CNC(=O)c1cnc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)s1.
What is the InChIKey of N-methyl-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3-thiazole-5-carboxamide?
The InChIKey is WDBWESHSYASXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O2S/c1-21-14(25)13-10-22-16(27-13)24-8-6-23(7-9-24)15(26)11-4-2-3-5-12(11)17(18,19)20/h2-5,10H,6-9H2,1H3,(H,21,25).
What are the key properties of N-methyl-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3-thiazole-5-carboxamide?
N-methyl-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3-thiazole-5-carboxamide has a molecular weight of 398.41 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 45487353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).