N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-3-ethyl-1,2,4-thiadiazol-5-amine

C11H19N5S — CID 133399736

IUPACN-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-3-ethyl-1,2,4-thiadiazol-5-amine
SMILESCCc1nsc(NCC2CN3CCN2CC3)n1
InChIInChI=1S/C11H19N5S/c1-2-10-13-11(17-14-10)12-7-9-8-15-3-5-16(9)6-4-15/h9H,2-8H2,1H3,(H,12,13,14)
InChIKeySSICMGWRNQSQSD-UHFFFAOYSA-N
MW253.37 g/mol
LogP0.51
Rot. Bonds4

About N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-3-ethyl-1,2,4-thiadiazol-5-amine

N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-3-ethyl-1,2,4-thiadiazol-5-amine (PubChem CID 133399736) has the molecular formula C11H19N5S and a molecular weight of 253.37 g/mol. Its IUPAC name is N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-3-ethyl-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-3-ethyl-1,2,4-thiadiazol-5-amine
PubChem CID133399736
Molecular FormulaC11H19N5S
Molecular Weight253.37 g/mol
Exact Mass253.14
IUPAC NameN-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-3-ethyl-1,2,4-thiadiazol-5-amine
SMILESCCc1nsc(NCC2CN3CCN2CC3)n1
InChIInChI=1S/C11H19N5S/c1-2-10-13-11(17-14-10)12-7-9-8-15-3-5-16(9)6-4-15/h9H,2-8H2,1H3,(H,12,13,14)
InChIKeySSICMGWRNQSQSD-UHFFFAOYSA-N
XLogP0.51
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-3-ethyl-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-3-ethyl-1,2,4-thiadiazol-5-amine (CID 133399736) is N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-3-ethyl-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-3-ethyl-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-3-ethyl-1,2,4-thiadiazol-5-amine is CCc1nsc(NCC2CN3CCN2CC3)n1.
What is the InChIKey of N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-3-ethyl-1,2,4-thiadiazol-5-amine?
The InChIKey is SSICMGWRNQSQSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5S/c1-2-10-13-11(17-14-10)12-7-9-8-15-3-5-16(9)6-4-15/h9H,2-8H2,1H3,(H,12,13,14).
What are the key properties of N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-3-ethyl-1,2,4-thiadiazol-5-amine?
N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-3-ethyl-1,2,4-thiadiazol-5-amine has a molecular weight of 253.37 g/mol, XLogP of 0.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-3-ethyl-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 133399736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).