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

C14H24N4S — CID 79974027

IUPACN-[[2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-4-methyl-1,3-thiazol-5-yl]methyl]propan-2-amine
SMILESCc1nc(C2CN3CCN2CC3)sc1CNC(C)C
InChIInChI=1S/C14H24N4S/c1-10(2)15-8-13-11(3)16-14(19-13)12-9-17-4-6-18(12)7-5-17/h10,12,15H,4-9H2,1-3H3
InChIKeyDNFASXFPJSONJI-UHFFFAOYSA-N
MW280.44 g/mol
LogP1.62
Rot. Bonds4

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

N-[[2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-4-methyl-1,3-thiazol-5-yl]methyl]propan-2-amine (PubChem CID 79974027) has the molecular formula C14H24N4S and a molecular weight of 280.44 g/mol. Its IUPAC name is N-[[2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-4-methyl-1,3-thiazol-5-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-4-methyl-1,3-thiazol-5-yl]methyl]propan-2-amine
PubChem CID79974027
Molecular FormulaC14H24N4S
Molecular Weight280.44 g/mol
Exact Mass280.17
IUPAC NameN-[[2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-4-methyl-1,3-thiazol-5-yl]methyl]propan-2-amine
SMILESCc1nc(C2CN3CCN2CC3)sc1CNC(C)C
InChIInChI=1S/C14H24N4S/c1-10(2)15-8-13-11(3)16-14(19-13)12-9-17-4-6-18(12)7-5-17/h10,12,15H,4-9H2,1-3H3
InChIKeyDNFASXFPJSONJI-UHFFFAOYSA-N
XLogP1.62
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.44
LogP ≤ 51.62
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)-4-methyl-1,3-thiazol-5-yl]methyl]propan-2-amine?
The IUPAC name of N-[[2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-4-methyl-1,3-thiazol-5-yl]methyl]propan-2-amine (CID 79974027) is N-[[2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-4-methyl-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)-4-methyl-1,3-thiazol-5-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-4-methyl-1,3-thiazol-5-yl]methyl]propan-2-amine is Cc1nc(C2CN3CCN2CC3)sc1CNC(C)C.
What is the InChIKey of N-[[2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-4-methyl-1,3-thiazol-5-yl]methyl]propan-2-amine?
The InChIKey is DNFASXFPJSONJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4S/c1-10(2)15-8-13-11(3)16-14(19-13)12-9-17-4-6-18(12)7-5-17/h10,12,15H,4-9H2,1-3H3.
What are the key properties of N-[[2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-4-methyl-1,3-thiazol-5-yl]methyl]propan-2-amine?
N-[[2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-4-methyl-1,3-thiazol-5-yl]methyl]propan-2-amine has a molecular weight of 280.44 g/mol, XLogP of 1.62, 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)-4-methyl-1,3-thiazol-5-yl]methyl]propan-2-amine is sourced from PubChem (CID 79974027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).