(2-bromo-5-cyclopropyl-1,3-thiazol-4-yl)-[(3S)-3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone

C14H17BrF3N3OS — CID 100729982

IUPAC(2-bromo-5-cyclopropyl-1,3-thiazol-4-yl)-[(3S)-3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
SMILESC[C@H]1CN(C(=O)c2nc(Br)sc2C2CC2)CCN1CC(F)(F)F
InChIInChI=1S/C14H17BrF3N3OS/c1-8-6-20(4-5-21(8)7-14(16,17)18)12(22)10-11(9-2-3-9)23-13(15)19-10/h8-9H,2-7H2,1H3/t8-/m0/s1
InChIKeyOOBVIZDBTBXFFL-QMMMGPOBSA-N
MW412.28 g/mol
LogP3.49
Rot. Bonds3

About (2-bromo-5-cyclopropyl-1,3-thiazol-4-yl)-[(3S)-3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone

(2-bromo-5-cyclopropyl-1,3-thiazol-4-yl)-[(3S)-3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone (PubChem CID 100729982) has the molecular formula C14H17BrF3N3OS and a molecular weight of 412.28 g/mol. Its IUPAC name is (2-bromo-5-cyclopropyl-1,3-thiazol-4-yl)-[(3S)-3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-bromo-5-cyclopropyl-1,3-thiazol-4-yl)-[(3S)-3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
PubChem CID100729982
Molecular FormulaC14H17BrF3N3OS
Molecular Weight412.28 g/mol
Exact Mass411.02
IUPAC Name(2-bromo-5-cyclopropyl-1,3-thiazol-4-yl)-[(3S)-3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
SMILESC[C@H]1CN(C(=O)c2nc(Br)sc2C2CC2)CCN1CC(F)(F)F
InChIInChI=1S/C14H17BrF3N3OS/c1-8-6-20(4-5-21(8)7-14(16,17)18)12(22)10-11(9-2-3-9)23-13(15)19-10/h8-9H,2-7H2,1H3/t8-/m0/s1
InChIKeyOOBVIZDBTBXFFL-QMMMGPOBSA-N
XLogP3.49
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.28
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2-bromo-5-cyclopropyl-1,3-thiazol-4-yl)-[(3S)-3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone 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 (2-bromo-5-cyclopropyl-1,3-thiazol-4-yl)-[(3S)-3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone?
The IUPAC name of (2-bromo-5-cyclopropyl-1,3-thiazol-4-yl)-[(3S)-3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone (CID 100729982) is (2-bromo-5-cyclopropyl-1,3-thiazol-4-yl)-[(3S)-3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone.
What is the SMILES notation for (2-bromo-5-cyclopropyl-1,3-thiazol-4-yl)-[(3S)-3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone?
The canonical SMILES for (2-bromo-5-cyclopropyl-1,3-thiazol-4-yl)-[(3S)-3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone is C[C@H]1CN(C(=O)c2nc(Br)sc2C2CC2)CCN1CC(F)(F)F.
What is the InChIKey of (2-bromo-5-cyclopropyl-1,3-thiazol-4-yl)-[(3S)-3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone?
The InChIKey is OOBVIZDBTBXFFL-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H17BrF3N3OS/c1-8-6-20(4-5-21(8)7-14(16,17)18)12(22)10-11(9-2-3-9)23-13(15)19-10/h8-9H,2-7H2,1H3/t8-/m0/s1.
What are the key properties of (2-bromo-5-cyclopropyl-1,3-thiazol-4-yl)-[(3S)-3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone?
(2-bromo-5-cyclopropyl-1,3-thiazol-4-yl)-[(3S)-3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone has a molecular weight of 412.28 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-5-cyclopropyl-1,3-thiazol-4-yl)-[(3S)-3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 100729982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).