2-ethyl-1-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)piperidin-1-yl]butan-1-one

C14H21N5OS — CID 110405350

IUPAC2-ethyl-1-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)piperidin-1-yl]butan-1-one
SMILESCCC(CC)C(=O)N1CCC(c2nn3cnnc3s2)CC1
InChIInChI=1S/C14H21N5OS/c1-3-10(4-2)13(20)18-7-5-11(6-8-18)12-17-19-9-15-16-14(19)21-12/h9-11H,3-8H2,1-2H3
InChIKeyBSWTZILNGYZSQH-UHFFFAOYSA-N
MW307.42 g/mol
LogP2.33
Rot. Bonds4

About 2-ethyl-1-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)piperidin-1-yl]butan-1-one

2-ethyl-1-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)piperidin-1-yl]butan-1-one (PubChem CID 110405350) has the molecular formula C14H21N5OS and a molecular weight of 307.42 g/mol. Its IUPAC name is 2-ethyl-1-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name2-ethyl-1-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)piperidin-1-yl]butan-1-one
PubChem CID110405350
Molecular FormulaC14H21N5OS
Molecular Weight307.42 g/mol
Exact Mass307.15
IUPAC Name2-ethyl-1-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)piperidin-1-yl]butan-1-one
SMILESCCC(CC)C(=O)N1CCC(c2nn3cnnc3s2)CC1
InChIInChI=1S/C14H21N5OS/c1-3-10(4-2)13(20)18-7-5-11(6-8-18)12-17-19-9-15-16-14(19)21-12/h9-11H,3-8H2,1-2H3
InChIKeyBSWTZILNGYZSQH-UHFFFAOYSA-N
XLogP2.33
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)piperidin-1-yl]butan-1-one?
The IUPAC name of 2-ethyl-1-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)piperidin-1-yl]butan-1-one (CID 110405350) is 2-ethyl-1-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)piperidin-1-yl]butan-1-one.
What is the SMILES notation for 2-ethyl-1-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)piperidin-1-yl]butan-1-one?
The canonical SMILES for 2-ethyl-1-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)piperidin-1-yl]butan-1-one is CCC(CC)C(=O)N1CCC(c2nn3cnnc3s2)CC1.
What is the InChIKey of 2-ethyl-1-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)piperidin-1-yl]butan-1-one?
The InChIKey is BSWTZILNGYZSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5OS/c1-3-10(4-2)13(20)18-7-5-11(6-8-18)12-17-19-9-15-16-14(19)21-12/h9-11H,3-8H2,1-2H3.
What are the key properties of 2-ethyl-1-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)piperidin-1-yl]butan-1-one?
2-ethyl-1-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)piperidin-1-yl]butan-1-one has a molecular weight of 307.42 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 110405350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).