4-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-(trifluoromethyl)benzonitrile

C18H19F3N4S — CID 56584217

IUPAC4-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCCc1nc(CN2CCN(c3ccc(C#N)c(C(F)(F)F)c3)CC2)cs1
InChIInChI=1S/C18H19F3N4S/c1-2-17-23-14(12-26-17)11-24-5-7-25(8-6-24)15-4-3-13(10-22)16(9-15)18(19,20)21/h3-4,9,12H,2,5-8,11H2,1H3
InChIKeyRINJYPYFDBEZFM-UHFFFAOYSA-N
MW380.44 g/mol
LogP3.92
Rot. Bonds4

About 4-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 56584217) has the molecular formula C18H19F3N4S and a molecular weight of 380.44 g/mol. Its IUPAC name is 4-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID56584217
Molecular FormulaC18H19F3N4S
Molecular Weight380.44 g/mol
Exact Mass380.13
IUPAC Name4-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCCc1nc(CN2CCN(c3ccc(C#N)c(C(F)(F)F)c3)CC2)cs1
InChIInChI=1S/C18H19F3N4S/c1-2-17-23-14(12-26-17)11-24-5-7-25(8-6-24)15-4-3-13(10-22)16(9-15)18(19,20)21/h3-4,9,12H,2,5-8,11H2,1H3
InChIKeyRINJYPYFDBEZFM-UHFFFAOYSA-N
XLogP3.92
TPSA43.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 56584217) is 4-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-(trifluoromethyl)benzonitrile is CCc1nc(CN2CCN(c3ccc(C#N)c(C(F)(F)F)c3)CC2)cs1.
What is the InChIKey of 4-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is RINJYPYFDBEZFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4S/c1-2-17-23-14(12-26-17)11-24-5-7-25(8-6-24)15-4-3-13(10-22)16(9-15)18(19,20)21/h3-4,9,12H,2,5-8,11H2,1H3.
What are the key properties of 4-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 380.44 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 56584217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).