1-piperidin-4-yl-6-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole

C16H20N4S — CID 82167369

IUPAC1-piperidin-4-yl-6-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
SMILESCC(C)c1ccc2c(c1)sc1nnc(C3CCNCC3)n12
InChIInChI=1S/C16H20N4S/c1-10(2)12-3-4-13-14(9-12)21-16-19-18-15(20(13)16)11-5-7-17-8-6-11/h3-4,9-11,17H,5-8H2,1-2H3
InChIKeyDMMQTMZZCFMCFG-UHFFFAOYSA-N
MW300.43 g/mol
LogP3.53
Rot. Bonds2

About 1-piperidin-4-yl-6-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole

1-piperidin-4-yl-6-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole (PubChem CID 82167369) has the molecular formula C16H20N4S and a molecular weight of 300.43 g/mol. Its IUPAC name is 1-piperidin-4-yl-6-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole.

Molecular Properties

Compound Name1-piperidin-4-yl-6-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
PubChem CID82167369
Molecular FormulaC16H20N4S
Molecular Weight300.43 g/mol
Exact Mass300.14
IUPAC Name1-piperidin-4-yl-6-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
SMILESCC(C)c1ccc2c(c1)sc1nnc(C3CCNCC3)n12
InChIInChI=1S/C16H20N4S/c1-10(2)12-3-4-13-14(9-12)21-16-19-18-15(20(13)16)11-5-7-17-8-6-11/h3-4,9-11,17H,5-8H2,1-2H3
InChIKeyDMMQTMZZCFMCFG-UHFFFAOYSA-N
XLogP3.53
TPSA42.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-piperidin-4-yl-6-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole?
The IUPAC name of 1-piperidin-4-yl-6-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole (CID 82167369) is 1-piperidin-4-yl-6-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole.
What is the SMILES notation for 1-piperidin-4-yl-6-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole?
The canonical SMILES for 1-piperidin-4-yl-6-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole is CC(C)c1ccc2c(c1)sc1nnc(C3CCNCC3)n12.
What is the InChIKey of 1-piperidin-4-yl-6-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole?
The InChIKey is DMMQTMZZCFMCFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4S/c1-10(2)12-3-4-13-14(9-12)21-16-19-18-15(20(13)16)11-5-7-17-8-6-11/h3-4,9-11,17H,5-8H2,1-2H3.
What are the key properties of 1-piperidin-4-yl-6-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole?
1-piperidin-4-yl-6-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole has a molecular weight of 300.43 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-piperidin-4-yl-6-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole is sourced from PubChem (CID 82167369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).