N-[[2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,3-thiazol-5-yl]methyl]propan-2-amine

C13H22N4S — CID 79973764

IUPACN-[[2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,3-thiazol-5-yl]methyl]propan-2-amine
SMILESCC(C)NCc1cnc(C2CN3CCN2CC3)s1
InChIInChI=1S/C13H22N4S/c1-10(2)14-7-11-8-15-13(18-11)12-9-16-3-5-17(12)6-4-16/h8,10,12,14H,3-7,9H2,1-2H3
InChIKeyJPQKGVVWKXOTFI-UHFFFAOYSA-N
MW266.41 g/mol
LogP1.31
Rot. Bonds4

About N-[[2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,3-thiazol-5-yl]methyl]propan-2-amine

N-[[2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,3-thiazol-5-yl]methyl]propan-2-amine (PubChem CID 79973764) has the molecular formula C13H22N4S and a molecular weight of 266.41 g/mol. Its IUPAC name is N-[[2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,3-thiazol-5-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,3-thiazol-5-yl]methyl]propan-2-amine
PubChem CID79973764
Molecular FormulaC13H22N4S
Molecular Weight266.41 g/mol
Exact Mass266.16
IUPAC NameN-[[2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,3-thiazol-5-yl]methyl]propan-2-amine
SMILESCC(C)NCc1cnc(C2CN3CCN2CC3)s1
InChIInChI=1S/C13H22N4S/c1-10(2)14-7-11-8-15-13(18-11)12-9-16-3-5-17(12)6-4-16/h8,10,12,14H,3-7,9H2,1-2H3
InChIKeyJPQKGVVWKXOTFI-UHFFFAOYSA-N
XLogP1.31
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,3-thiazol-5-yl]methyl]propan-2-amine?
The IUPAC name of N-[[2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,3-thiazol-5-yl]methyl]propan-2-amine (CID 79973764) is N-[[2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,3-thiazol-5-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,3-thiazol-5-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,3-thiazol-5-yl]methyl]propan-2-amine is CC(C)NCc1cnc(C2CN3CCN2CC3)s1.
What is the InChIKey of N-[[2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,3-thiazol-5-yl]methyl]propan-2-amine?
The InChIKey is JPQKGVVWKXOTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4S/c1-10(2)14-7-11-8-15-13(18-11)12-9-16-3-5-17(12)6-4-16/h8,10,12,14H,3-7,9H2,1-2H3.
What are the key properties of N-[[2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,3-thiazol-5-yl]methyl]propan-2-amine?
N-[[2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,3-thiazol-5-yl]methyl]propan-2-amine has a molecular weight of 266.41 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,3-thiazol-5-yl]methyl]propan-2-amine is sourced from PubChem (CID 79973764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).