(2S)-2-benzyl-1-(1,3-thiazol-2-yl)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butane-1,4-dione

C20H22F3N3O2S — CID 173250390

IUPAC(2S)-2-benzyl-1-(1,3-thiazol-2-yl)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butane-1,4-dione
SMILESO=C(c1nccs1)[C@H](CC(=O)N1CCN(CC(F)(F)F)CC1)Cc1ccccc1
InChIInChI=1S/C20H22F3N3O2S/c21-20(22,23)14-25-7-9-26(10-8-25)17(27)13-16(12-15-4-2-1-3-5-15)18(28)19-24-6-11-29-19/h1-6,11,16H,7-10,12-14H2/t16-/m0/s1
InChIKeyJAVBEWBVLKXIJL-INIZCTEOSA-N
MW425.48 g/mol
LogP3.28
Rot. Bonds7

About (2S)-2-benzyl-1-(1,3-thiazol-2-yl)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butane-1,4-dione

(2S)-2-benzyl-1-(1,3-thiazol-2-yl)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butane-1,4-dione (PubChem CID 173250390) has the molecular formula C20H22F3N3O2S and a molecular weight of 425.48 g/mol. Its IUPAC name is (2S)-2-benzyl-1-(1,3-thiazol-2-yl)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butane-1,4-dione.

Molecular Properties

Compound Name(2S)-2-benzyl-1-(1,3-thiazol-2-yl)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butane-1,4-dione
PubChem CID173250390
Molecular FormulaC20H22F3N3O2S
Molecular Weight425.48 g/mol
Exact Mass425.14
IUPAC Name(2S)-2-benzyl-1-(1,3-thiazol-2-yl)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butane-1,4-dione
SMILESO=C(c1nccs1)[C@H](CC(=O)N1CCN(CC(F)(F)F)CC1)Cc1ccccc1
InChIInChI=1S/C20H22F3N3O2S/c21-20(22,23)14-25-7-9-26(10-8-25)17(27)13-16(12-15-4-2-1-3-5-15)18(28)19-24-6-11-29-19/h1-6,11,16H,7-10,12-14H2/t16-/m0/s1
InChIKeyJAVBEWBVLKXIJL-INIZCTEOSA-N
XLogP3.28
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzyl-1-(1,3-thiazol-2-yl)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butane-1,4-dione?
The IUPAC name of (2S)-2-benzyl-1-(1,3-thiazol-2-yl)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butane-1,4-dione (CID 173250390) is (2S)-2-benzyl-1-(1,3-thiazol-2-yl)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butane-1,4-dione.
What is the SMILES notation for (2S)-2-benzyl-1-(1,3-thiazol-2-yl)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butane-1,4-dione?
The canonical SMILES for (2S)-2-benzyl-1-(1,3-thiazol-2-yl)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butane-1,4-dione is O=C(c1nccs1)[C@H](CC(=O)N1CCN(CC(F)(F)F)CC1)Cc1ccccc1.
What is the InChIKey of (2S)-2-benzyl-1-(1,3-thiazol-2-yl)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butane-1,4-dione?
The InChIKey is JAVBEWBVLKXIJL-INIZCTEOSA-N. The full InChI is InChI=1S/C20H22F3N3O2S/c21-20(22,23)14-25-7-9-26(10-8-25)17(27)13-16(12-15-4-2-1-3-5-15)18(28)19-24-6-11-29-19/h1-6,11,16H,7-10,12-14H2/t16-/m0/s1.
What are the key properties of (2S)-2-benzyl-1-(1,3-thiazol-2-yl)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butane-1,4-dione?
(2S)-2-benzyl-1-(1,3-thiazol-2-yl)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butane-1,4-dione has a molecular weight of 425.48 g/mol, XLogP of 3.28, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzyl-1-(1,3-thiazol-2-yl)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butane-1,4-dione is sourced from PubChem (CID 173250390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).