5-(4-pyrimidin-2-ylpiperazin-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-3-amine

C18H18F3N7S — CID 10273701

IUPAC5-(4-pyrimidin-2-ylpiperazin-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-3-amine
SMILESFC(F)(F)c1ccc(CNc2nsc(N3CCN(c4ncccn4)CC3)n2)cc1
InChIInChI=1S/C18H18F3N7S/c19-18(20,21)14-4-2-13(3-5-14)12-24-15-25-17(29-26-15)28-10-8-27(9-11-28)16-22-6-1-7-23-16/h1-7H,8-12H2,(H,24,26)
InChIKeyDSBBMFKATXMZOD-UHFFFAOYSA-N
MW421.45 g/mol
LogP3.29
Rot. Bonds5

About 5-(4-pyrimidin-2-ylpiperazin-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-3-amine

5-(4-pyrimidin-2-ylpiperazin-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-3-amine (PubChem CID 10273701) has the molecular formula C18H18F3N7S and a molecular weight of 421.45 g/mol. Its IUPAC name is 5-(4-pyrimidin-2-ylpiperazin-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-3-amine.

Molecular Properties

Compound Name5-(4-pyrimidin-2-ylpiperazin-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-3-amine
PubChem CID10273701
Molecular FormulaC18H18F3N7S
Molecular Weight421.45 g/mol
Exact Mass421.13
IUPAC Name5-(4-pyrimidin-2-ylpiperazin-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-3-amine
SMILESFC(F)(F)c1ccc(CNc2nsc(N3CCN(c4ncccn4)CC3)n2)cc1
InChIInChI=1S/C18H18F3N7S/c19-18(20,21)14-4-2-13(3-5-14)12-24-15-25-17(29-26-15)28-10-8-27(9-11-28)16-22-6-1-7-23-16/h1-7H,8-12H2,(H,24,26)
InChIKeyDSBBMFKATXMZOD-UHFFFAOYSA-N
XLogP3.29
TPSA70.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-(4-pyrimidin-2-ylpiperazin-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(4-pyrimidin-2-ylpiperazin-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-3-amine?
The IUPAC name of 5-(4-pyrimidin-2-ylpiperazin-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-3-amine (CID 10273701) is 5-(4-pyrimidin-2-ylpiperazin-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-3-amine.
What is the SMILES notation for 5-(4-pyrimidin-2-ylpiperazin-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-3-amine?
The canonical SMILES for 5-(4-pyrimidin-2-ylpiperazin-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-3-amine is FC(F)(F)c1ccc(CNc2nsc(N3CCN(c4ncccn4)CC3)n2)cc1.
What is the InChIKey of 5-(4-pyrimidin-2-ylpiperazin-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-3-amine?
The InChIKey is DSBBMFKATXMZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N7S/c19-18(20,21)14-4-2-13(3-5-14)12-24-15-25-17(29-26-15)28-10-8-27(9-11-28)16-22-6-1-7-23-16/h1-7H,8-12H2,(H,24,26).
What are the key properties of 5-(4-pyrimidin-2-ylpiperazin-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-3-amine?
5-(4-pyrimidin-2-ylpiperazin-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-3-amine has a molecular weight of 421.45 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-pyrimidin-2-ylpiperazin-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-3-amine is sourced from PubChem (CID 10273701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).