2-benzyl-5-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]-1,3,4-thiadiazole

C18H18F3N5S — CID 133452904

IUPAC2-benzyl-5-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]-1,3,4-thiadiazole
SMILESFC(F)(F)c1ccn(C2CCCN(c3nnc(Cc4ccccc4)s3)C2)n1
InChIInChI=1S/C18H18F3N5S/c19-18(20,21)15-8-10-26(24-15)14-7-4-9-25(12-14)17-23-22-16(27-17)11-13-5-2-1-3-6-13/h1-3,5-6,8,10,14H,4,7,9,11-12H2
InChIKeyAQLORXMFNDISLU-UHFFFAOYSA-N
MW393.44 g/mol
LogP4.19
Rot. Bonds4

About 2-benzyl-5-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]-1,3,4-thiadiazole

2-benzyl-5-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]-1,3,4-thiadiazole (PubChem CID 133452904) has the molecular formula C18H18F3N5S and a molecular weight of 393.44 g/mol. Its IUPAC name is 2-benzyl-5-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-benzyl-5-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]-1,3,4-thiadiazole
PubChem CID133452904
Molecular FormulaC18H18F3N5S
Molecular Weight393.44 g/mol
Exact Mass393.12
IUPAC Name2-benzyl-5-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]-1,3,4-thiadiazole
SMILESFC(F)(F)c1ccn(C2CCCN(c3nnc(Cc4ccccc4)s3)C2)n1
InChIInChI=1S/C18H18F3N5S/c19-18(20,21)15-8-10-26(24-15)14-7-4-9-25(12-14)17-23-22-16(27-17)11-13-5-2-1-3-6-13/h1-3,5-6,8,10,14H,4,7,9,11-12H2
InChIKeyAQLORXMFNDISLU-UHFFFAOYSA-N
XLogP4.19
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]-1,3,4-thiadiazole?
The IUPAC name of 2-benzyl-5-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]-1,3,4-thiadiazole (CID 133452904) is 2-benzyl-5-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-benzyl-5-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]-1,3,4-thiadiazole?
The canonical SMILES for 2-benzyl-5-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]-1,3,4-thiadiazole is FC(F)(F)c1ccn(C2CCCN(c3nnc(Cc4ccccc4)s3)C2)n1.
What is the InChIKey of 2-benzyl-5-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]-1,3,4-thiadiazole?
The InChIKey is AQLORXMFNDISLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5S/c19-18(20,21)15-8-10-26(24-15)14-7-4-9-25(12-14)17-23-22-16(27-17)11-13-5-2-1-3-6-13/h1-3,5-6,8,10,14H,4,7,9,11-12H2.
What are the key properties of 2-benzyl-5-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]-1,3,4-thiadiazole?
2-benzyl-5-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]-1,3,4-thiadiazole has a molecular weight of 393.44 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]-1,3,4-thiadiazole is sourced from PubChem (CID 133452904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).