methyl 4-chloro-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate

C11H13ClF3N3O2S — CID 61361177

IUPACmethyl 4-chloro-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(N2CCN(CC(F)(F)F)CC2)nc1Cl
InChIInChI=1S/C11H13ClF3N3O2S/c1-20-9(19)7-8(12)16-10(21-7)18-4-2-17(3-5-18)6-11(13,14)15/h2-6H2,1H3
InChIKeyBREZPVRKQNIDKX-UHFFFAOYSA-N
MW343.76 g/mol
LogP2.27
Rot. Bonds3

About methyl 4-chloro-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate

methyl 4-chloro-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate (PubChem CID 61361177) has the molecular formula C11H13ClF3N3O2S and a molecular weight of 343.76 g/mol. Its IUPAC name is methyl 4-chloro-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate
PubChem CID61361177
Molecular FormulaC11H13ClF3N3O2S
Molecular Weight343.76 g/mol
Exact Mass343.04
IUPAC Namemethyl 4-chloro-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(N2CCN(CC(F)(F)F)CC2)nc1Cl
InChIInChI=1S/C11H13ClF3N3O2S/c1-20-9(19)7-8(12)16-10(21-7)18-4-2-17(3-5-18)6-11(13,14)15/h2-6H2,1H3
InChIKeyBREZPVRKQNIDKX-UHFFFAOYSA-N
XLogP2.27
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.76
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate (CID 61361177) is methyl 4-chloro-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate is COC(=O)c1sc(N2CCN(CC(F)(F)F)CC2)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate?
The InChIKey is BREZPVRKQNIDKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClF3N3O2S/c1-20-9(19)7-8(12)16-10(21-7)18-4-2-17(3-5-18)6-11(13,14)15/h2-6H2,1H3.
What are the key properties of methyl 4-chloro-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate has a molecular weight of 343.76 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 61361177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).