2-[[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-1,3-thiazole

C11H16F3N3O2S2 — CID 126792569

IUPAC2-[[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-1,3-thiazole
SMILESC[C@H]1CN(Cc2nc(C(F)(F)F)cs2)CCN1S(C)(=O)=O
InChIInChI=1S/C11H16F3N3O2S2/c1-8-5-16(3-4-17(8)21(2,18)19)6-10-15-9(7-20-10)11(12,13)14/h7-8H,3-6H2,1-2H3/t8-/m0/s1
InChIKeyBEDACMNTJNMMTE-QMMMGPOBSA-N
MW343.40 g/mol
LogP1.63
Rot. Bonds3

About 2-[[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-1,3-thiazole

2-[[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-1,3-thiazole (PubChem CID 126792569) has the molecular formula C11H16F3N3O2S2 and a molecular weight of 343.40 g/mol. Its IUPAC name is 2-[[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-1,3-thiazole
PubChem CID126792569
Molecular FormulaC11H16F3N3O2S2
Molecular Weight343.40 g/mol
Exact Mass343.06
IUPAC Name2-[[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-1,3-thiazole
SMILESC[C@H]1CN(Cc2nc(C(F)(F)F)cs2)CCN1S(C)(=O)=O
InChIInChI=1S/C11H16F3N3O2S2/c1-8-5-16(3-4-17(8)21(2,18)19)6-10-15-9(7-20-10)11(12,13)14/h7-8H,3-6H2,1-2H3/t8-/m0/s1
InChIKeyBEDACMNTJNMMTE-QMMMGPOBSA-N
XLogP1.63
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-1,3-thiazole?
The IUPAC name of 2-[[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-1,3-thiazole (CID 126792569) is 2-[[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-1,3-thiazole.
What is the SMILES notation for 2-[[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-1,3-thiazole?
The canonical SMILES for 2-[[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-1,3-thiazole is C[C@H]1CN(Cc2nc(C(F)(F)F)cs2)CCN1S(C)(=O)=O.
What is the InChIKey of 2-[[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-1,3-thiazole?
The InChIKey is BEDACMNTJNMMTE-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H16F3N3O2S2/c1-8-5-16(3-4-17(8)21(2,18)19)6-10-15-9(7-20-10)11(12,13)14/h7-8H,3-6H2,1-2H3/t8-/m0/s1.
What are the key properties of 2-[[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-1,3-thiazole?
2-[[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-1,3-thiazole has a molecular weight of 343.40 g/mol, XLogP of 1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-1,3-thiazole is sourced from PubChem (CID 126792569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).