(4-methylpiperidin-1-yl)-(6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methanone

C16H17N5OS — CID 50896179

IUPAC(4-methylpiperidin-1-yl)-(6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methanone
SMILESCC1CCN(C(=O)c2nnc3sc(-c4ccccc4)nn23)CC1
InChIInChI=1S/C16H17N5OS/c1-11-7-9-20(10-8-11)15(22)13-17-18-16-21(13)19-14(23-16)12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3
InChIKeyBXLKRNSKQJLKKI-UHFFFAOYSA-N
MW327.41 g/mol
LogP2.72
Rot. Bonds2

About (4-methylpiperidin-1-yl)-(6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methanone

(4-methylpiperidin-1-yl)-(6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methanone (PubChem CID 50896179) has the molecular formula C16H17N5OS and a molecular weight of 327.41 g/mol. Its IUPAC name is (4-methylpiperidin-1-yl)-(6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methanone.

Molecular Properties

Compound Name(4-methylpiperidin-1-yl)-(6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methanone
PubChem CID50896179
Molecular FormulaC16H17N5OS
Molecular Weight327.41 g/mol
Exact Mass327.12
IUPAC Name(4-methylpiperidin-1-yl)-(6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methanone
SMILESCC1CCN(C(=O)c2nnc3sc(-c4ccccc4)nn23)CC1
InChIInChI=1S/C16H17N5OS/c1-11-7-9-20(10-8-11)15(22)13-17-18-16-21(13)19-14(23-16)12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3
InChIKeyBXLKRNSKQJLKKI-UHFFFAOYSA-N
XLogP2.72
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-methylpiperidin-1-yl)-(6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methanone?
The IUPAC name of (4-methylpiperidin-1-yl)-(6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methanone (CID 50896179) is (4-methylpiperidin-1-yl)-(6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methanone.
What is the SMILES notation for (4-methylpiperidin-1-yl)-(6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methanone?
The canonical SMILES for (4-methylpiperidin-1-yl)-(6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methanone is CC1CCN(C(=O)c2nnc3sc(-c4ccccc4)nn23)CC1.
What is the InChIKey of (4-methylpiperidin-1-yl)-(6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methanone?
The InChIKey is BXLKRNSKQJLKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5OS/c1-11-7-9-20(10-8-11)15(22)13-17-18-16-21(13)19-14(23-16)12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3.
What are the key properties of (4-methylpiperidin-1-yl)-(6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methanone?
(4-methylpiperidin-1-yl)-(6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methanone has a molecular weight of 327.41 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperidin-1-yl)-(6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methanone is sourced from PubChem (CID 50896179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).