6-[1-[(4-fluorophenyl)methylsulfonyl]piperidin-4-yl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C16H18FN5O2S2 — CID 110405331

IUPAC6-[1-[(4-fluorophenyl)methylsulfonyl]piperidin-4-yl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1nnc2sc(C3CCN(S(=O)(=O)Cc4ccc(F)cc4)CC3)nn12
InChIInChI=1S/C16H18FN5O2S2/c1-11-18-19-16-22(11)20-15(25-16)13-6-8-21(9-7-13)26(23,24)10-12-2-4-14(17)5-3-12/h2-5,13H,6-10H2,1H3
InChIKeyVXQRZFZDHWVKIK-UHFFFAOYSA-N
MW395.49 g/mol
LogP2.34
Rot. Bonds4

About 6-[1-[(4-fluorophenyl)methylsulfonyl]piperidin-4-yl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

6-[1-[(4-fluorophenyl)methylsulfonyl]piperidin-4-yl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 110405331) has the molecular formula C16H18FN5O2S2 and a molecular weight of 395.49 g/mol. Its IUPAC name is 6-[1-[(4-fluorophenyl)methylsulfonyl]piperidin-4-yl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-[1-[(4-fluorophenyl)methylsulfonyl]piperidin-4-yl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID110405331
Molecular FormulaC16H18FN5O2S2
Molecular Weight395.49 g/mol
Exact Mass395.09
IUPAC Name6-[1-[(4-fluorophenyl)methylsulfonyl]piperidin-4-yl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1nnc2sc(C3CCN(S(=O)(=O)Cc4ccc(F)cc4)CC3)nn12
InChIInChI=1S/C16H18FN5O2S2/c1-11-18-19-16-22(11)20-15(25-16)13-6-8-21(9-7-13)26(23,24)10-12-2-4-14(17)5-3-12/h2-5,13H,6-10H2,1H3
InChIKeyVXQRZFZDHWVKIK-UHFFFAOYSA-N
XLogP2.34
TPSA80.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[(4-fluorophenyl)methylsulfonyl]piperidin-4-yl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-[1-[(4-fluorophenyl)methylsulfonyl]piperidin-4-yl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 110405331) is 6-[1-[(4-fluorophenyl)methylsulfonyl]piperidin-4-yl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-[1-[(4-fluorophenyl)methylsulfonyl]piperidin-4-yl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-[1-[(4-fluorophenyl)methylsulfonyl]piperidin-4-yl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Cc1nnc2sc(C3CCN(S(=O)(=O)Cc4ccc(F)cc4)CC3)nn12.
What is the InChIKey of 6-[1-[(4-fluorophenyl)methylsulfonyl]piperidin-4-yl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is VXQRZFZDHWVKIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN5O2S2/c1-11-18-19-16-22(11)20-15(25-16)13-6-8-21(9-7-13)26(23,24)10-12-2-4-14(17)5-3-12/h2-5,13H,6-10H2,1H3.
What are the key properties of 6-[1-[(4-fluorophenyl)methylsulfonyl]piperidin-4-yl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-[1-[(4-fluorophenyl)methylsulfonyl]piperidin-4-yl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 395.49 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[(4-fluorophenyl)methylsulfonyl]piperidin-4-yl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 110405331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).