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

C17H16F3N5S — CID 50952974

IUPAC2-[4-(quinolin-4-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole
SMILESFC(F)(F)c1nnc(N2CCN(Cc3ccnc4ccccc34)CC2)s1
InChIInChI=1S/C17H16F3N5S/c18-17(19,20)15-22-23-16(26-15)25-9-7-24(8-10-25)11-12-5-6-21-14-4-2-1-3-13(12)14/h1-6H,7-11H2
InChIKeyHJAUJKBCORMMLB-UHFFFAOYSA-N
MW379.41 g/mol
LogP3.43
Rot. Bonds3

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

2-[4-(quinolin-4-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole (PubChem CID 50952974) has the molecular formula C17H16F3N5S and a molecular weight of 379.41 g/mol. Its IUPAC name is 2-[4-(quinolin-4-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[4-(quinolin-4-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole
PubChem CID50952974
Molecular FormulaC17H16F3N5S
Molecular Weight379.41 g/mol
Exact Mass379.11
IUPAC Name2-[4-(quinolin-4-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole
SMILESFC(F)(F)c1nnc(N2CCN(Cc3ccnc4ccccc34)CC2)s1
InChIInChI=1S/C17H16F3N5S/c18-17(19,20)15-22-23-16(26-15)25-9-7-24(8-10-25)11-12-5-6-21-14-4-2-1-3-13(12)14/h1-6H,7-11H2
InChIKeyHJAUJKBCORMMLB-UHFFFAOYSA-N
XLogP3.43
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(quinolin-4-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole?
The IUPAC name of 2-[4-(quinolin-4-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole (CID 50952974) is 2-[4-(quinolin-4-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-[4-(quinolin-4-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-[4-(quinolin-4-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole is FC(F)(F)c1nnc(N2CCN(Cc3ccnc4ccccc34)CC2)s1.
What is the InChIKey of 2-[4-(quinolin-4-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole?
The InChIKey is HJAUJKBCORMMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N5S/c18-17(19,20)15-22-23-16(26-15)25-9-7-24(8-10-25)11-12-5-6-21-14-4-2-1-3-13(12)14/h1-6H,7-11H2.
What are the key properties of 2-[4-(quinolin-4-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole?
2-[4-(quinolin-4-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole has a molecular weight of 379.41 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(quinolin-4-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole is sourced from PubChem (CID 50952974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).