3-tert-butyl-5-(3-ethyl-3,9-diazabicyclo[4.2.1]nonan-9-yl)-1,2,4-thiadiazole

C15H26N4S — CID 133494331

IUPAC3-tert-butyl-5-(3-ethyl-3,9-diazabicyclo[4.2.1]nonan-9-yl)-1,2,4-thiadiazole
SMILESCCN1CCC2CCC(C1)N2c1nc(C(C)(C)C)ns1
InChIInChI=1S/C15H26N4S/c1-5-18-9-8-11-6-7-12(10-18)19(11)14-16-13(17-20-14)15(2,3)4/h11-12H,5-10H2,1-4H3
InChIKeyGPICYCUGNNRCJM-UHFFFAOYSA-N
MW294.47 g/mol
LogP2.90
Rot. Bonds2

About 3-tert-butyl-5-(3-ethyl-3,9-diazabicyclo[4.2.1]nonan-9-yl)-1,2,4-thiadiazole

3-tert-butyl-5-(3-ethyl-3,9-diazabicyclo[4.2.1]nonan-9-yl)-1,2,4-thiadiazole (PubChem CID 133494331) has the molecular formula C15H26N4S and a molecular weight of 294.47 g/mol. Its IUPAC name is 3-tert-butyl-5-(3-ethyl-3,9-diazabicyclo[4.2.1]nonan-9-yl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-tert-butyl-5-(3-ethyl-3,9-diazabicyclo[4.2.1]nonan-9-yl)-1,2,4-thiadiazole
PubChem CID133494331
Molecular FormulaC15H26N4S
Molecular Weight294.47 g/mol
Exact Mass294.19
IUPAC Name3-tert-butyl-5-(3-ethyl-3,9-diazabicyclo[4.2.1]nonan-9-yl)-1,2,4-thiadiazole
SMILESCCN1CCC2CCC(C1)N2c1nc(C(C)(C)C)ns1
InChIInChI=1S/C15H26N4S/c1-5-18-9-8-11-6-7-12(10-18)19(11)14-16-13(17-20-14)15(2,3)4/h11-12H,5-10H2,1-4H3
InChIKeyGPICYCUGNNRCJM-UHFFFAOYSA-N
XLogP2.90
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.47
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-(3-ethyl-3,9-diazabicyclo[4.2.1]nonan-9-yl)-1,2,4-thiadiazole?
The IUPAC name of 3-tert-butyl-5-(3-ethyl-3,9-diazabicyclo[4.2.1]nonan-9-yl)-1,2,4-thiadiazole (CID 133494331) is 3-tert-butyl-5-(3-ethyl-3,9-diazabicyclo[4.2.1]nonan-9-yl)-1,2,4-thiadiazole.
What is the SMILES notation for 3-tert-butyl-5-(3-ethyl-3,9-diazabicyclo[4.2.1]nonan-9-yl)-1,2,4-thiadiazole?
The canonical SMILES for 3-tert-butyl-5-(3-ethyl-3,9-diazabicyclo[4.2.1]nonan-9-yl)-1,2,4-thiadiazole is CCN1CCC2CCC(C1)N2c1nc(C(C)(C)C)ns1.
What is the InChIKey of 3-tert-butyl-5-(3-ethyl-3,9-diazabicyclo[4.2.1]nonan-9-yl)-1,2,4-thiadiazole?
The InChIKey is GPICYCUGNNRCJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4S/c1-5-18-9-8-11-6-7-12(10-18)19(11)14-16-13(17-20-14)15(2,3)4/h11-12H,5-10H2,1-4H3.
What are the key properties of 3-tert-butyl-5-(3-ethyl-3,9-diazabicyclo[4.2.1]nonan-9-yl)-1,2,4-thiadiazole?
3-tert-butyl-5-(3-ethyl-3,9-diazabicyclo[4.2.1]nonan-9-yl)-1,2,4-thiadiazole has a molecular weight of 294.47 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-(3-ethyl-3,9-diazabicyclo[4.2.1]nonan-9-yl)-1,2,4-thiadiazole is sourced from PubChem (CID 133494331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).