2-[[5-[4-(4-fluorophenyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide

C21H19F4N5OS2 — CID 30863036

IUPAC2-[[5-[4-(4-fluorophenyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CSc1nnc(N2CCN(c3ccc(F)cc3)CC2)s1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C21H19F4N5OS2/c22-14-5-7-15(8-6-14)29-9-11-30(12-10-29)19-27-28-20(33-19)32-13-18(31)26-17-4-2-1-3-16(17)21(23,24)25/h1-8H,9-13H2,(H,26,31)
InChIKeyBHZVASMXMJJQDT-UHFFFAOYSA-N
MW497.54 g/mol
LogP4.75
Rot. Bonds6

About 2-[[5-[4-(4-fluorophenyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide

2-[[5-[4-(4-fluorophenyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 30863036) has the molecular formula C21H19F4N5OS2 and a molecular weight of 497.54 g/mol. Its IUPAC name is 2-[[5-[4-(4-fluorophenyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[5-[4-(4-fluorophenyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID30863036
Molecular FormulaC21H19F4N5OS2
Molecular Weight497.54 g/mol
Exact Mass497.10
IUPAC Name2-[[5-[4-(4-fluorophenyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CSc1nnc(N2CCN(c3ccc(F)cc3)CC2)s1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C21H19F4N5OS2/c22-14-5-7-15(8-6-14)29-9-11-30(12-10-29)19-27-28-20(33-19)32-13-18(31)26-17-4-2-1-3-16(17)21(23,24)25/h1-8H,9-13H2,(H,26,31)
InChIKeyBHZVASMXMJJQDT-UHFFFAOYSA-N
XLogP4.75
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.54
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[4-(4-fluorophenyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[[5-[4-(4-fluorophenyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 30863036) is 2-[[5-[4-(4-fluorophenyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[[5-[4-(4-fluorophenyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[[5-[4-(4-fluorophenyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide is O=C(CSc1nnc(N2CCN(c3ccc(F)cc3)CC2)s1)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 2-[[5-[4-(4-fluorophenyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is BHZVASMXMJJQDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F4N5OS2/c22-14-5-7-15(8-6-14)29-9-11-30(12-10-29)19-27-28-20(33-19)32-13-18(31)26-17-4-2-1-3-16(17)21(23,24)25/h1-8H,9-13H2,(H,26,31).
What are the key properties of 2-[[5-[4-(4-fluorophenyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
2-[[5-[4-(4-fluorophenyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 497.54 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[4-(4-fluorophenyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 30863036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).