2-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole

C16H15F3N4OS — CID 74249445

IUPAC2-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole
SMILESFC(F)(F)c1nnc(N2CCN(Cc3cc4ccccc4o3)CC2)s1
InChIInChI=1S/C16H15F3N4OS/c17-16(18,19)14-20-21-15(25-14)23-7-5-22(6-8-23)10-12-9-11-3-1-2-4-13(11)24-12/h1-4,9H,5-8,10H2
InChIKeyLVMXSNTWXRNRHR-UHFFFAOYSA-N
MW368.38 g/mol
LogP3.63
Rot. Bonds3

About 2-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole

2-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole (PubChem CID 74249445) has the molecular formula C16H15F3N4OS and a molecular weight of 368.38 g/mol. Its IUPAC name is 2-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole
PubChem CID74249445
Molecular FormulaC16H15F3N4OS
Molecular Weight368.38 g/mol
Exact Mass368.09
IUPAC Name2-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole
SMILESFC(F)(F)c1nnc(N2CCN(Cc3cc4ccccc4o3)CC2)s1
InChIInChI=1S/C16H15F3N4OS/c17-16(18,19)14-20-21-15(25-14)23-7-5-22(6-8-23)10-12-9-11-3-1-2-4-13(11)24-12/h1-4,9H,5-8,10H2
InChIKeyLVMXSNTWXRNRHR-UHFFFAOYSA-N
XLogP3.63
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.38
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole?
The IUPAC name of 2-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole (CID 74249445) is 2-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole is FC(F)(F)c1nnc(N2CCN(Cc3cc4ccccc4o3)CC2)s1.
What is the InChIKey of 2-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole?
The InChIKey is LVMXSNTWXRNRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4OS/c17-16(18,19)14-20-21-15(25-14)23-7-5-22(6-8-23)10-12-9-11-3-1-2-4-13(11)24-12/h1-4,9H,5-8,10H2.
What are the key properties of 2-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole?
2-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole has a molecular weight of 368.38 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole is sourced from PubChem (CID 74249445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).