1-[(2S)-4-[4-(2-cyclopropylpyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone

C22H25F3N8O2S — CID 121485637

IUPAC1-[(2S)-4-[4-(2-cyclopropylpyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone
SMILESCc1nc(C)n(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3cnc(C4CC4)nc3)C[C@H]2CO)n1
InChIInChI=1S/C22H25F3N8O2S/c1-12-28-13(2)33(30-12)10-17(35)32-6-5-31(9-16(32)11-34)20-18(29-21(36-20)22(23,24)25)15-7-26-19(27-8-15)14-3-4-14/h7-8,14,16,34H,3-6,9-11H2,1-2H3/t16-/m0/s1
InChIKeyZGISBRGPKNASOI-INIZCTEOSA-N
MW522.56 g/mol
LogP2.41
Rot. Bonds6

About 1-[(2S)-4-[4-(2-cyclopropylpyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone

1-[(2S)-4-[4-(2-cyclopropylpyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone (PubChem CID 121485637) has the molecular formula C22H25F3N8O2S and a molecular weight of 522.56 g/mol. Its IUPAC name is 1-[(2S)-4-[4-(2-cyclopropylpyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[(2S)-4-[4-(2-cyclopropylpyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone
PubChem CID121485637
Molecular FormulaC22H25F3N8O2S
Molecular Weight522.56 g/mol
Exact Mass522.18
IUPAC Name1-[(2S)-4-[4-(2-cyclopropylpyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone
SMILESCc1nc(C)n(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3cnc(C4CC4)nc3)C[C@H]2CO)n1
InChIInChI=1S/C22H25F3N8O2S/c1-12-28-13(2)33(30-12)10-17(35)32-6-5-31(9-16(32)11-34)20-18(29-21(36-20)22(23,24)25)15-7-26-19(27-8-15)14-3-4-14/h7-8,14,16,34H,3-6,9-11H2,1-2H3/t16-/m0/s1
InChIKeyZGISBRGPKNASOI-INIZCTEOSA-N
XLogP2.41
TPSA113.16 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.56
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 1-[(2S)-4-[4-(2-cyclopropylpyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone 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 1-[(2S)-4-[4-(2-cyclopropylpyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone?
The IUPAC name of 1-[(2S)-4-[4-(2-cyclopropylpyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone (CID 121485637) is 1-[(2S)-4-[4-(2-cyclopropylpyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone.
What is the SMILES notation for 1-[(2S)-4-[4-(2-cyclopropylpyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone?
The canonical SMILES for 1-[(2S)-4-[4-(2-cyclopropylpyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone is Cc1nc(C)n(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3cnc(C4CC4)nc3)C[C@H]2CO)n1.
What is the InChIKey of 1-[(2S)-4-[4-(2-cyclopropylpyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone?
The InChIKey is ZGISBRGPKNASOI-INIZCTEOSA-N. The full InChI is InChI=1S/C22H25F3N8O2S/c1-12-28-13(2)33(30-12)10-17(35)32-6-5-31(9-16(32)11-34)20-18(29-21(36-20)22(23,24)25)15-7-26-19(27-8-15)14-3-4-14/h7-8,14,16,34H,3-6,9-11H2,1-2H3/t16-/m0/s1.
What are the key properties of 1-[(2S)-4-[4-(2-cyclopropylpyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone?
1-[(2S)-4-[4-(2-cyclopropylpyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone has a molecular weight of 522.56 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-[4-(2-cyclopropylpyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone is sourced from PubChem (CID 121485637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).