5-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-3-(2-methylpropyl)-1,2,4-thiadiazole

C17H28N4S — CID 133485379

IUPAC5-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-3-(2-methylpropyl)-1,2,4-thiadiazole
SMILESCC(C)Cc1nsc(N2CCN(C3CC4CCC3C4)CC2)n1
InChIInChI=1S/C17H28N4S/c1-12(2)9-16-18-17(22-19-16)21-7-5-20(6-8-21)15-11-13-3-4-14(15)10-13/h12-15H,3-11H2,1-2H3
InChIKeyNHIAQXSRJPIOCC-UHFFFAOYSA-N
MW320.51 g/mol
LogP3.05
Rot. Bonds4

About 5-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-3-(2-methylpropyl)-1,2,4-thiadiazole

5-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-3-(2-methylpropyl)-1,2,4-thiadiazole (PubChem CID 133485379) has the molecular formula C17H28N4S and a molecular weight of 320.51 g/mol. Its IUPAC name is 5-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-3-(2-methylpropyl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-3-(2-methylpropyl)-1,2,4-thiadiazole
PubChem CID133485379
Molecular FormulaC17H28N4S
Molecular Weight320.51 g/mol
Exact Mass320.20
IUPAC Name5-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-3-(2-methylpropyl)-1,2,4-thiadiazole
SMILESCC(C)Cc1nsc(N2CCN(C3CC4CCC3C4)CC2)n1
InChIInChI=1S/C17H28N4S/c1-12(2)9-16-18-17(22-19-16)21-7-5-20(6-8-21)15-11-13-3-4-14(15)10-13/h12-15H,3-11H2,1-2H3
InChIKeyNHIAQXSRJPIOCC-UHFFFAOYSA-N
XLogP3.05
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.51
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-3-(2-methylpropyl)-1,2,4-thiadiazole?
The IUPAC name of 5-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-3-(2-methylpropyl)-1,2,4-thiadiazole (CID 133485379) is 5-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-3-(2-methylpropyl)-1,2,4-thiadiazole.
What is the SMILES notation for 5-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-3-(2-methylpropyl)-1,2,4-thiadiazole?
The canonical SMILES for 5-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-3-(2-methylpropyl)-1,2,4-thiadiazole is CC(C)Cc1nsc(N2CCN(C3CC4CCC3C4)CC2)n1.
What is the InChIKey of 5-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-3-(2-methylpropyl)-1,2,4-thiadiazole?
The InChIKey is NHIAQXSRJPIOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4S/c1-12(2)9-16-18-17(22-19-16)21-7-5-20(6-8-21)15-11-13-3-4-14(15)10-13/h12-15H,3-11H2,1-2H3.
What are the key properties of 5-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-3-(2-methylpropyl)-1,2,4-thiadiazole?
5-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-3-(2-methylpropyl)-1,2,4-thiadiazole has a molecular weight of 320.51 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-3-(2-methylpropyl)-1,2,4-thiadiazole is sourced from PubChem (CID 133485379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).