N-methyl-1-[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]methanamine

C12H19F3N4S — CID 62967243

IUPACN-methyl-1-[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]methanamine
SMILESCNCc1nc(CN2CCN(CC(F)(F)F)CC2)cs1
InChIInChI=1S/C12H19F3N4S/c1-16-6-11-17-10(8-20-11)7-18-2-4-19(5-3-18)9-12(13,14)15/h8,16H,2-7,9H2,1H3
InChIKeyWHKRUQGEYBZGHK-UHFFFAOYSA-N
MW308.37 g/mol
LogP1.54
Rot. Bonds5

About N-methyl-1-[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]methanamine

N-methyl-1-[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]methanamine (PubChem CID 62967243) has the molecular formula C12H19F3N4S and a molecular weight of 308.37 g/mol. Its IUPAC name is N-methyl-1-[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]methanamine
PubChem CID62967243
Molecular FormulaC12H19F3N4S
Molecular Weight308.37 g/mol
Exact Mass308.13
IUPAC NameN-methyl-1-[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]methanamine
SMILESCNCc1nc(CN2CCN(CC(F)(F)F)CC2)cs1
InChIInChI=1S/C12H19F3N4S/c1-16-6-11-17-10(8-20-11)7-18-2-4-19(5-3-18)9-12(13,14)15/h8,16H,2-7,9H2,1H3
InChIKeyWHKRUQGEYBZGHK-UHFFFAOYSA-N
XLogP1.54
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]methanamine?
The IUPAC name of N-methyl-1-[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]methanamine (CID 62967243) is N-methyl-1-[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]methanamine.
What is the SMILES notation for N-methyl-1-[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]methanamine?
The canonical SMILES for N-methyl-1-[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]methanamine is CNCc1nc(CN2CCN(CC(F)(F)F)CC2)cs1.
What is the InChIKey of N-methyl-1-[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]methanamine?
The InChIKey is WHKRUQGEYBZGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N4S/c1-16-6-11-17-10(8-20-11)7-18-2-4-19(5-3-18)9-12(13,14)15/h8,16H,2-7,9H2,1H3.
What are the key properties of N-methyl-1-[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]methanamine?
N-methyl-1-[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]methanamine has a molecular weight of 308.37 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]methanamine is sourced from PubChem (CID 62967243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).