2-propan-2-yl-5-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3,4-thiadiazole

C16H19F3N4O2S2 — CID 133382036

IUPAC2-propan-2-yl-5-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3,4-thiadiazole
SMILESCC(C)c1nnc(N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)s1
InChIInChI=1S/C16H19F3N4O2S2/c1-11(2)14-20-21-15(26-14)22-6-8-23(9-7-22)27(24,25)13-5-3-4-12(10-13)16(17,18)19/h3-5,10-11H,6-9H2,1-2H3
InChIKeyAEDXUVDIVCUNNB-UHFFFAOYSA-N
MW420.48 g/mol
LogP3.19
Rot. Bonds4

About 2-propan-2-yl-5-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3,4-thiadiazole

2-propan-2-yl-5-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3,4-thiadiazole (PubChem CID 133382036) has the molecular formula C16H19F3N4O2S2 and a molecular weight of 420.48 g/mol. Its IUPAC name is 2-propan-2-yl-5-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-propan-2-yl-5-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3,4-thiadiazole
PubChem CID133382036
Molecular FormulaC16H19F3N4O2S2
Molecular Weight420.48 g/mol
Exact Mass420.09
IUPAC Name2-propan-2-yl-5-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3,4-thiadiazole
SMILESCC(C)c1nnc(N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)s1
InChIInChI=1S/C16H19F3N4O2S2/c1-11(2)14-20-21-15(26-14)22-6-8-23(9-7-22)27(24,25)13-5-3-4-12(10-13)16(17,18)19/h3-5,10-11H,6-9H2,1-2H3
InChIKeyAEDXUVDIVCUNNB-UHFFFAOYSA-N
XLogP3.19
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.48
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-5-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3,4-thiadiazole?
The IUPAC name of 2-propan-2-yl-5-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3,4-thiadiazole (CID 133382036) is 2-propan-2-yl-5-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-propan-2-yl-5-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3,4-thiadiazole?
The canonical SMILES for 2-propan-2-yl-5-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3,4-thiadiazole is CC(C)c1nnc(N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)s1.
What is the InChIKey of 2-propan-2-yl-5-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3,4-thiadiazole?
The InChIKey is AEDXUVDIVCUNNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N4O2S2/c1-11(2)14-20-21-15(26-14)22-6-8-23(9-7-22)27(24,25)13-5-3-4-12(10-13)16(17,18)19/h3-5,10-11H,6-9H2,1-2H3.
What are the key properties of 2-propan-2-yl-5-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3,4-thiadiazole?
2-propan-2-yl-5-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3,4-thiadiazole has a molecular weight of 420.48 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-5-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3,4-thiadiazole is sourced from PubChem (CID 133382036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).